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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-(4-sec-butylphenoxy)propyl]morpholine 4-[3-(4-sec-butylphenoxy)propyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.00 6.65 -4.34 0 3 0 22 277.408 7 ↓

Analogs

896747
896747
22002214
22002214
22002218
22002218

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Popular Name: 3-ethyl-2-methyl-5-(morpholinomethyl)-1,5,6,7-tetrahydroindol-4-one 3-ethyl-2-methyl-5-(morpholinome…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.16 -0.02 -35.85 2 4 1 46 277.388 3 ↓

Analogs

896868
896868
896870
896870
896873
896873
36965091
36965091
36965092
36965092

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Popular Name: Phenmetrazine Phenmetrazine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.86 4.43 -39.12 2 2 1 26 178.255 1 ↓
Hi High (pH 8-9.5) 1.86 3.14 -3.43 1 2 0 21 177.247 1 ↓

Analogs

1842660
1842660

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Popular Name: INN INN

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.63 -0.28 -36.23 1 3 1 29 318.462 5 ↓

Analogs

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Popular Name: trimetozine trimetozine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.38 3.1 -10.81 0 6 0 57 281.308 4 ↓

Analogs

13126574
13126574

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Popular Name: Tritiozine Tritiozine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.83 4.76 -13.34 0 5 0 40 297.376 5 ↓

Analogs

1999403
1999403
11587411
11587411
11587412
11587412

Draw Identity 99% 90% 80% 70%

Popular Name: 2-((2-Ethoxyphenoxy)methyl)morpholinehydrochloride 2-((2-Ethoxyphenoxy)methyl)morph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 170 0.56 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 155 0.56 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 155 0.56 Binding ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 220 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 155 0.56 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 170 0.56 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 155 0.56 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 155 0.56 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 155 0.56 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 170 0.56 Binding ≤ 10μM
Z50590 Z50590 Sus Scrofa 220 0.55 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.25 4.44 -46.92 2 4 1 44 238.307 5 ↓

Analogs

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Popular Name: N-(2-morpholinoethyl)-5-(p-anisoylamino)-2-pyrrolidino-benzamide N-(2-morpholinoethyl)-5-(p-aniso…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.39 5.06 -21.14 2 8 0 83 452.555 8 ↓
Mid Mid (pH 6-8) 2.39 7.4 -60.41 3 8 1 84 453.563 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2,4-dichlorobenzoyl)amino]-N-(2-morpholinoethyl)-2-pyrrolidino-benzamide 5-[(2,4-dichlorobenzoyl)amino]-N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.61 6.75 -20.93 2 7 0 74 491.419 7 ↓
Mid Mid (pH 6-8) 3.61 9.1 -60.88 3 7 1 75 492.427 7 ↓

Analogs

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Popular Name: N-(2-morpholinoethyl)-5-(p-toluoylamino)-2-pyrrolidino-benzamide N-(2-morpholinoethyl)-5-(p-toluo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.78 6.39 -19.63 2 7 0 74 436.556 7 ↓
Mid Mid (pH 6-8) 2.78 8.72 -58.39 3 7 1 75 437.564 7 ↓

Analogs

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Popular Name: N-[3-(2-morpholinoethylcarbamoyl)-4-pyrrolidino-phenyl]thiophene-2-carboxamide N-[3-(2-morpholinoethylcarbamoyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 5.91 -13.59 2 7 0 74 428.558 7 ↓
Mid Mid (pH 6-8) 2.23 8.18 -51.99 3 7 1 75 429.566 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-morpholinoethyl)-5-(o-toluoylamino)-2-pyrrolidino-benzamide N-(2-morpholinoethyl)-5-(o-toluo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.73 6.41 -18.81 2 7 0 74 436.556 7 ↓
Mid Mid (pH 6-8) 2.73 8.76 -57.2 3 7 1 75 437.564 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-morpholinoethyl)-2-pyrrolidino-5-[[(3R)-3,5,5-trimethylhexanoyl]amino]benzamide N-(2-morpholinoethyl)-2-pyrrolid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.61 8.22 -13.17 2 7 0 74 458.647 10 ↓
Mid Mid (pH 6-8) 3.61 10.49 -51.02 3 7 1 75 459.655 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-morpholinoethyl)-2-pyrrolidino-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide N-(2-morpholinoethyl)-2-pyrrolid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.61 8.16 -13.17 2 7 0 74 458.647 10 ↓
Mid Mid (pH 6-8) 3.61 10.42 -51.03 3 7 1 75 459.655 10 ↓

Analogs

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Popular Name: 3,4-dichloro-N-[3-(2-morpholinoethylcarbamoyl)-4-pyrrolidino-phenyl]benzamide 3,4-dichloro-N-[3-(2-morpholinoe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.61 6.69 -21.61 2 7 0 74 491.419 7 ↓
Mid Mid (pH 6-8) 3.61 9.04 -61.79 3 7 1 75 492.427 7 ↓

Analogs

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Popular Name: 3,5-dimethoxy-N-[3-(2-morpholinoethylcarbamoyl)-4-pyrrolidino-phenyl]benzamide 3,5-dimethoxy-N-[3-(2-morpholino…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.37 4.38 -20.57 2 9 0 92 482.581 9 ↓
Mid Mid (pH 6-8) 2.37 6.73 -58.84 3 9 1 94 483.589 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-bromobenzoyl)amino]-N-(2-morpholinoethyl)-2-pyrrolidino-benzamide 5-[(3-bromobenzoyl)amino]-N-(2-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.12 6.37 -17.39 2 7 0 74 501.425 7 ↓
Mid Mid (pH 6-8) 3.12 8.71 -55.31 3 7 1 75 502.433 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[3-(2-morpholinoethylcarbamoyl)-4-pyrrolidino-phenyl]-3-nitro-benzamide 4-chloro-N-[3-(2-morpholinoethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.90 6.77 -28.74 2 10 0 120 501.971 8 ↓
Mid Mid (pH 6-8) 2.90 9.11 -70.69 3 10 1 121 502.979 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-ethylbenzoyl)amino]-N-(2-morpholinoethyl)-2-pyrrolidino-benzamide 5-[(4-ethylbenzoyl)amino]-N-(2-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.25 7.16 -19.48 2 7 0 74 450.583 8 ↓
Mid Mid (pH 6-8) 3.25 9.5 -58.27 3 7 1 75 451.591 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-benzoxyacetyl)amino]-N-(2-morpholinoethyl)-2-pyrrolidino-benzamide 5-[(2-benzoxyacetyl)amino]-N-(2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.20 6.71 -24.59 2 8 0 83 466.582 10 ↓
Mid Mid (pH 6-8) 2.20 9.05 -63.16 3 8 1 84 467.59 10 ↓

Analogs

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Popular Name: 5-[(3-chlorobenzoyl)amino]-N-(2-morpholinoethyl)-2-pyrrolidino-benzamide 5-[(3-chlorobenzoyl)amino]-N-(2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.98 6.26 -17.54 2 7 0 74 456.974 7 ↓
Mid Mid (pH 6-8) 2.98 8.6 -55.51 3 7 1 75 457.982 7 ↓

Analogs

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Popular Name: 5-[(3,5-dichlorobenzoyl)amino]-N-(2-morpholinoethyl)-2-pyrrolidino-benzamide 5-[(3,5-dichlorobenzoyl)amino]-N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.61 6.76 -18.09 2 7 0 74 491.419 7 ↓
Mid Mid (pH 6-8) 3.61 9.09 -57.25 3 7 1 75 492.427 7 ↓

Analogs

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Popular Name: 2-(4-benzylpiperidino)-N-(2-morpholinoethyl)-5-(pivaloylamino)benzamide 2-(4-benzylpiperidino)-N-(2-morp…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.50 9.81 -18.52 2 7 0 74 506.691 9 ↓
Mid Mid (pH 6-8) 4.50 12.15 -58.22 3 7 1 75 507.699 9 ↓

Analogs

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Popular Name: 2-(4-benzylpiperidino)-5-(cyclobutanecarbonylamino)-N-(2-morpholinoethyl)benzamide 2-(4-benzylpiperidino)-5-(cyclob…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.84 10.84 -14.2 2 7 0 74 504.675 9 ↓
Mid Mid (pH 6-8) 3.84 13.12 -51.87 3 7 1 75 505.683 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-benzylpiperidino)-5-[[(2R)-2-chloropropanoyl]amino]-N-(2-morpholinoethyl)benzamide 2-(4-benzylpiperidino)-5-[[(2R)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.76 9.12 -19.5 2 7 0 74 513.082 9 ↓
Mid Mid (pH 6-8) 3.76 11.46 -59.57 3 7 1 75 514.09 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-chlorobenzoyl)amino]-2-(4-methylpiperidino)-N-(2-morpholinoethyl)benzamide 5-[(4-chlorobenzoyl)amino]-2-(4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.76 7.79 -18.73 2 7 0 74 485.028 7 ↓
Mid Mid (pH 6-8) 3.76 10.14 -58.43 3 7 1 75 486.036 7 ↓

Analogs

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Popular Name: 5-[[2-(4-chlorophenoxy)acetyl]amino]-2-(4-methylpiperidino)-N-(2-morpholinoethyl)benzamide 5-[[2-(4-chlorophenoxy)acetyl]am…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.72 8.14 -23.23 2 8 0 83 515.054 9 ↓
Mid Mid (pH 6-8) 3.72 10.49 -62.96 3 8 1 84 516.062 9 ↓

Analogs

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Popular Name: 5-[(4-tert-butylbenzoyl)amino]-2-(4-methylpiperidino)-N-(2-morpholinoethyl)benzamide 5-[(4-tert-butylbenzoyl)amino]-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.78 9.6 -18.38 2 7 0 74 506.691 8 ↓
Mid Mid (pH 6-8) 4.78 11.95 -57.74 3 7 1 75 507.699 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-chloro-3-nitro-benzoyl)amino]-2-(4-methylpiperidino)-N-(2-morpholinoethyl)benzamide 5-[(4-chloro-3-nitro-benzoyl)ami…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.64 8.31 -27.94 2 10 0 120 530.025 8 ↓
Mid Mid (pH 6-8) 3.64 10.66 -70.31 3 10 1 121 531.033 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(m-anisoylamino)-2-(4-methylpiperidino)-N-(2-morpholinoethyl)benzamide 5-(m-anisoylamino)-2-(4-methylpi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.11 6.59 -22.03 2 8 0 83 480.609 8 ↓
Mid Mid (pH 6-8) 3.11 8.92 -61.62 3 8 1 84 481.617 8 ↓

Analogs

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Popular Name: 2-(4-methylpiperidino)-N-(2-morpholinoethyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide 2-(4-methylpiperidino)-N-(2-morp…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.97 9.23 -14.22 2 7 0 74 518.58 8 ↓
Mid Mid (pH 6-8) 3.97 11.5 -53.57 3 7 1 75 519.588 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3,5-dichlorobenzoyl)amino]-2-(4-methylpiperidino)-N-(2-morpholinoethyl)benzamide 5-[(3,5-dichlorobenzoyl)amino]-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.36 8.32 -17.2 2 7 0 74 519.473 7 ↓
Mid Mid (pH 6-8) 4.36 10.67 -56.46 3 7 1 75 520.481 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholinoethyl)-5-(pivaloylamino)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.31 7.74 -17.04 2 7 0 74 464.61 7 ↓
Mid Mid (pH 6-8) 3.31 10.09 -45.96 3 7 1 75 465.618 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-benzamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholinoethyl)benzamide 5-benzamido-2-(3,4-dihydro-1H-is…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.32 9.79 -15.51 2 7 0 74 484.6 7 ↓
Mid Mid (pH 6-8) 3.32 12.06 -54.52 3 7 1 75 485.608 7 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-(2-morpholinoethyl)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.48 9.84 -15.43 2 7 0 74 502.59 7 ↓
Mid Mid (pH 6-8) 3.48 12.1 -55.15 3 7 1 75 503.598 7 ↓

Analogs

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Popular Name: 5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholinoethyl)benzamide 5-[(2-chlorobenzoyl)amino]-2-(3,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.95 9.31 -22.18 2 7 0 74 519.045 7 ↓
Mid Mid (pH 6-8) 3.95 11.66 -61.17 3 7 1 75 520.053 7 ↓

Analogs

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Popular Name: 5-[(4-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholinoethyl)benzamide 5-[(4-chlorobenzoyl)amino]-2-(3,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.00 10.3 -14.99 2 7 0 74 519.045 7 ↓
Mid Mid (pH 6-8) 4.00 12.57 -54.6 3 7 1 75 520.053 7 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(isobutyrylamino)-N-(2-morpholinoethyl)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.73 8.14 -14.56 2 7 0 74 450.583 7 ↓
Mid Mid (pH 6-8) 2.73 10.41 -53.14 3 7 1 75 451.591 7 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholinoethyl)-5-[(3-nitrobenzoyl)amino]benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.25 9.5 -25.97 2 10 0 120 529.597 8 ↓
Mid Mid (pH 6-8) 3.25 11.84 -52.99 3 10 1 121 530.605 8 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholinoethyl)-5-(p-toluoylamino)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.77 9.48 -17.11 2 7 0 74 498.627 7 ↓
Mid Mid (pH 6-8) 3.77 11.83 -45.16 3 7 1 75 499.635 7 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(2-morpholinoethyl)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.58 8.36 -18.7 2 7 0 74 478.637 8 ↓
Mid Mid (pH 6-8) 3.58 10.71 -56.59 3 7 1 75 479.645 8 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholinoethyl)-5-(o-toluoylamino)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.72 9.5 -19.33 2 7 0 74 498.627 7 ↓
Mid Mid (pH 6-8) 3.72 11.84 -57.92 3 7 1 75 499.635 7 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholinoethyl)-5-[[(3R)-3,5,5-trimethylhexanoyl]amino]ben 2-(3,4-dihydro-1H-isoquinolin-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.60 11.08 -14.06 2 7 0 74 520.718 10 ↓
Mid Mid (pH 6-8) 4.60 13.36 -52.32 3 7 1 75 521.726 10 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholinoethyl)-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]ben 2-(3,4-dihydro-1H-isoquinolin-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.60 11.02 -14.08 2 7 0 74 520.718 10 ↓
Mid Mid (pH 6-8) 4.60 13.29 -52.38 3 7 1 75 521.726 10 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(hydrocinnamoylamino)-N-(2-morpholinoethyl)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.93 10.28 -20 2 7 0 74 512.654 9 ↓
Mid Mid (pH 6-8) 3.93 12.62 -58.06 3 7 1 75 513.662 9 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholinoethyl)-5-[[(2S)-2-phenylbutanoyl]amino]benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.55 11.67 -15.74 2 7 0 74 526.681 9 ↓
Mid Mid (pH 6-8) 4.55 13.93 -55.05 3 7 1 75 527.689 9 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholinoethyl)-5-[[(2R)-2-phenylbutanoyl]amino]benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.55 11.62 -15.03 2 7 0 74 526.681 9 ↓
Mid Mid (pH 6-8) 4.55 13.89 -54.49 3 7 1 75 527.689 9 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-(2-morpholinoethyl)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.46 8.88 -16.24 2 7 0 74 502.59 7 ↓
Mid Mid (pH 6-8) 3.46 11.23 -46.16 3 7 1 75 503.598 7 ↓

Analogs

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Popular Name: N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-morpholinoethylcarbamoyl)phenyl]-piperonylamide N-[4-(3,4-dihydro-1H-isoquinolin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 8.45 -18.89 2 9 0 92 528.609 7 ↓
Mid Mid (pH 6-8) 3.21 10.71 -59.27 3 9 1 94 529.617 7 ↓

Analogs

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Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(m-anisoylamino)-N-(2-morpholinoethyl)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.35 8.12 -20.8 2 8 0 83 514.626 8 ↓
Mid Mid (pH 6-8) 3.35 10.47 -48.19 3 8 1 84 515.634 8 ↓

Parameters Provided:

ring.id = 246
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 246 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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