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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: (3R)-N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]tetrahydrothiophen-3-amine (3R)-N-[(1S)-2-(4-fluorophenyl)-…

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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) 3.04 8.19 -45.53 2 1 1 17 240.367 4 ↓
Hi High (pH 8-9.5) 3.04 7.22 -4.31 1 1 0 12 239.359 4 ↓

Analogs

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Popular Name: (3R)-N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]tetrahydrothiophen-3-amine (3R)-N-[(1R)-2-(4-fluorophenyl)-…

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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) 3.04 8.2 -45.18 2 1 1 17 240.367 4 ↓
Hi High (pH 8-9.5) 3.04 7.24 -4.11 1 1 0 12 239.359 4 ↓

Analogs

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Popular Name: (3S)-N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]tetrahydrothiophen-3-amine (3S)-N-[(1S)-2-(4-fluorophenyl)-…

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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) 3.04 8.02 -45.02 2 1 1 17 240.367 4 ↓
Hi High (pH 8-9.5) 3.04 7.05 -4.07 1 1 0 12 239.359 4 ↓

Analogs

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Popular Name: (3S)-N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]tetrahydrothiophen-3-amine (3S)-N-[(1R)-2-(4-fluorophenyl)-…

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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) 3.04 8.19 -45.76 2 1 1 17 240.367 4 ↓
Hi High (pH 8-9.5) 3.04 7.3 -5.3 1 1 0 12 239.359 4 ↓

Analogs

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Popular Name: N-[2-(4-chlorophenyl)ethyl]thiolan-3-amine N-[2-(4-chlorophenyl)ethyl]thiol…

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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) 3.22 8.16 -52.71 2 1 1 17 242.795 4 ↓
Hi High (pH 8-9.5) 3.22 6.88 -4.1 1 1 0 12 241.787 4 ↓

Analogs

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Popular Name: N-[2-(4-chlorophenyl)ethyl]thiolan-3-amine N-[2-(4-chlorophenyl)ethyl]thiol…

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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) 3.22 8.12 -52.55 2 1 1 17 242.795 4 ↓
Hi High (pH 8-9.5) 3.22 6.84 -4.34 1 1 0 12 241.787 4 ↓

Analogs

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Popular Name: (2S)-N1-methyl-2-phenyl-N1-[(3R)-tetrahydrothiophen-3-yl]propane-1,2-diamine (2S)-N1-methyl-2-phenyl-N1-[(3R)…

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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) 2.43 4.99 -44.7 3 2 1 31 251.419 4 ↓
Hi High (pH 8-9.5) 2.43 5.57 -3.14 2 2 0 29 250.411 4 ↓
Lo Low (pH 4.5-6) 2.43 7.08 -124.58 4 2 2 32 252.427 4 ↓

Analogs

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Popular Name: (2R)-N1-methyl-2-phenyl-N1-[(3R)-tetrahydrothiophen-3-yl]propane-1,2-diamine (2R)-N1-methyl-2-phenyl-N1-[(3R)…

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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) 2.43 5.74 -44.08 3 2 1 31 251.419 4 ↓
Hi High (pH 8-9.5) 2.43 5.49 -2.95 2 2 0 29 250.411 4 ↓
Lo Low (pH 4.5-6) 2.43 7.49 -126.91 4 2 2 32 252.427 4 ↓

Analogs

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Popular Name: (3R)-N-[2-(2-aminophenyl)ethyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[2-(2-aminophenyl)ethyl]-…

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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 7.44 -42.18 3 2 1 30 237.392 4 ↓
Hi High (pH 8-9.5) 2.23 5.16 -4.31 2 2 0 29 236.384 4 ↓

Analogs

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Popular Name: (3S)-N-[2-(2-aminophenyl)ethyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[2-(2-aminophenyl)ethyl]-…

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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 7.38 -42.63 3 2 1 30 237.392 4 ↓
Hi High (pH 8-9.5) 2.23 5.14 -3.74 2 2 0 29 236.384 4 ↓

Analogs

6650856
6650856

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Popular Name: (3R)-N-[2-(4-aminophenyl)ethyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[2-(4-aminophenyl)ethyl]-…

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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) 1.87 7.34 -40.46 3 2 1 30 237.392 4 ↓
Hi High (pH 8-9.5) 1.87 5.08 -4.11 2 2 0 29 236.384 4 ↓

Analogs

6650856
6650856

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Popular Name: (3S)-N-[2-(4-aminophenyl)ethyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[2-(4-aminophenyl)ethyl]-…

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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) 1.87 7.33 -41.05 3 2 1 30 237.392 4 ↓
Hi High (pH 8-9.5) 1.87 5.06 -3.82 2 2 0 29 236.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N2-methyl-3-phenyl-N2-[(3R)-tetrahydrothiophen-3-yl]propane-1,2-diamine (2S)-N2-methyl-3-phenyl-N2-[(3R)…

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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) 1.58 5.15 -45.53 3 2 1 31 251.419 5 ↓
Lo Low (pH 4.5-6) 1.58 6.64 -128.93 4 2 2 32 252.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N2-methyl-3-phenyl-N2-[(3S)-tetrahydrothiophen-3-yl]propane-1,2-diamine (2S)-N2-methyl-3-phenyl-N2-[(3S)…

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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) 1.58 4.59 -49.45 3 2 1 31 251.419 5 ↓
Lo Low (pH 4.5-6) 1.58 6.6 -132.37 4 2 2 32 252.427 5 ↓

Analogs

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Popular Name: 4-[(1R)-1-hydroxy-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]ethyl]benzonitrile 4-[(1R)-1-hydroxy-2-[methyl-[(3R…

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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) 1.56 6.82 -51.61 2 3 1 48 263.386 4 ↓
Hi High (pH 8-9.5) 1.56 4.51 -8.79 1 3 0 47 262.378 4 ↓

Analogs

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Popular Name: 4-[(1S)-1-hydroxy-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]ethyl]benzonitrile 4-[(1S)-1-hydroxy-2-[methyl-[(3R…

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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) 1.56 7.08 -51.63 2 3 1 48 263.386 4 ↓
Hi High (pH 8-9.5) 1.56 4.24 -8.33 1 3 0 47 262.378 4 ↓

Analogs

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Popular Name: 4-[(1R)-1-hydroxy-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]ethyl]benzenecarbothioamide 4-[(1R)-1-hydroxy-2-[methyl-[(3R…

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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) 1.60 5.65 -58.48 4 3 1 51 297.469 5 ↓
Hi High (pH 8-9.5) 1.60 3.35 -15.46 3 3 0 49 296.461 5 ↓

Analogs

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Popular Name: 4-[(1S)-1-hydroxy-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]ethyl]benzenecarbothioamide 4-[(1S)-1-hydroxy-2-[methyl-[(3R…

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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) 1.60 5.92 -55.91 4 3 1 51 297.469 5 ↓
Hi High (pH 8-9.5) 1.60 3.08 -14.44 3 3 0 49 296.461 5 ↓

Analogs

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Popular Name: (1R)-N'-methyl-1-phenyl-N'-[(3R)-tetrahydrothiophen-3-yl]ethane-1,2-diamine (1R)-N'-methyl-1-phenyl-N'-[(3R)…

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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) 0.10 5.13 -43.66 3 2 1 31 237.392 4 ↓
Hi High (pH 8-9.5) 0.10 4.38 -3.48 2 2 0 29 236.384 4 ↓
Mid Mid (pH 6-8) 0.10 6.71 -41.22 3 2 1 30 237.392 4 ↓

Analogs

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Popular Name: (1S)-N'-methyl-1-phenyl-N'-[(3R)-tetrahydrothiophen-3-yl]ethane-1,2-diamine (1S)-N'-methyl-1-phenyl-N'-[(3R)…

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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) 0.10 4.92 -46.24 3 2 1 31 237.392 4 ↓
Hi High (pH 8-9.5) 0.10 4.51 -3.28 2 2 0 29 236.384 4 ↓
Mid Mid (pH 6-8) 0.10 7.1 -37.69 3 2 1 30 237.392 4 ↓

Analogs

40177493
40177493
40177494
40177494

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Popular Name: 4-[2-[[(3R)-tetrahydrothiophen-3-yl]amino]ethyl]benzenesulfonamide 4-[2-[[(3R)-tetrahydrothiophen-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) 1.24 2.53 -59.15 4 4 1 77 287.43 5 ↓
Hi High (pH 8-9.5) 1.24 1.4 -11.28 3 4 0 72 286.422 5 ↓

Analogs

40177493
40177493
40177494
40177494

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Popular Name: 4-[2-[[(3S)-tetrahydrothiophen-3-yl]amino]ethyl]benzenesulfonamide 4-[2-[[(3S)-tetrahydrothiophen-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) 1.24 2.54 -60.1 4 4 1 77 287.43 5 ↓
Hi High (pH 8-9.5) 1.24 1.34 -12.01 3 4 0 72 286.422 5 ↓

Parameters Provided:

ring.id = 18189
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 = 18189 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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