UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-2-(4-iodophenyl)quinoline-8-carboxamide N-(2-dimethylaminoethyl)-2-(4-io…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 400 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 400 0.36 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) 4.09 10.54 -50.4 2 4 1 46 446.312 5 ↓
Hi High (pH 8-9.5) 4.09 8 -18.9 1 4 0 45 445.304 5 ↓

Analogs

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Popular Name: 4-hydrazino-N,N-dimethyl-2-phenyl-quinolin-6-amine 4-hydrazino-N,N-dimethyl-2-pheny…

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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) 3.38 6.98 -23.56 4 4 1 55 279.367 3 ↓

Analogs

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Popular Name: (2-phenyl-4-quinolyl)hydrazine (2-phenyl-4-quinolyl)hydrazine

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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 6.57 -24.01 4 3 1 52 236.298 2 ↓
Hi High (pH 8-9.5) 3.48 6.54 -25.48 4 3 1 56 236.298 1 ↓

Analogs

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Popular Name: (8-methoxy-2-phenyl-4-quinolyl)hydrazine (8-methoxy-2-phenyl-4-quinolyl)h…

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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 5.98 -23.18 4 4 1 61 266.324 3 ↓
Hi High (pH 8-9.5) 3.32 5.61 -12.45 3 4 0 60 265.316 3 ↓

Analogs

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Popular Name: (5,7-difluoro-2-phenyl-4-quinolyl)hydrazine (5,7-difluoro-2-phenyl-4-quinoly…

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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) 3.54 6.77 -25.19 4 3 1 52 272.278 2 ↓
Mid Mid (pH 6-8) 3.54 6.46 -6.27 3 3 0 51 271.27 2 ↓

Analogs

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Popular Name: (6-methyl-2-phenyl-4-quinolyl)hydrazine (6-methyl-2-phenyl-4-quinolyl)hy…

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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) 3.73 7.23 -23.68 4 3 1 52 250.325 2 ↓
Hi High (pH 8-9.5) 3.91 7.22 -25.14 4 3 1 56 250.325 1 ↓

Analogs

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Popular Name: (8-fluoro-5-methyl-2-phenyl-4-quinolyl)hydrazine (8-fluoro-5-methyl-2-phenyl-4-qu…

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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) 3.82 7.48 -23.74 4 3 1 52 268.315 2 ↓
Mid Mid (pH 6-8) 3.82 7.18 -13.2 3 3 0 51 267.307 2 ↓

Analogs

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Popular Name: (6-fluoro-8-methyl-2-phenyl-4-quinolyl)hydrazine (6-fluoro-8-methyl-2-phenyl-4-qu…

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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) 2.85 7.4 -25.19 4 3 1 52 268.315 2 ↓
Hi High (pH 8-9.5) 2.85 7.16 -7.58 3 3 0 51 267.307 2 ↓
Hi High (pH 8-9.5) 3.03 7.38 -27.08 4 3 1 56 268.315 1 ↓

Analogs

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Popular Name: (8-fluoro-2-phenyl-4-quinolyl)hydrazine (8-fluoro-2-phenyl-4-quinolyl)hy…

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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) 3.42 6.65 -24.89 4 3 1 52 254.288 2 ↓
Mid Mid (pH 6-8) 3.42 6.34 -12.61 3 3 0 51 253.28 2 ↓

Analogs

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Popular Name: (5,8-difluoro-2-phenyl-4-quinolyl)hydrazine (5,8-difluoro-2-phenyl-4-quinoly…

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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) 3.54 6.48 -9.36 3 3 0 51 271.27 2 ↓
Mid Mid (pH 6-8) 3.54 6.8 -23.12 4 3 1 52 272.278 2 ↓

Analogs

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Popular Name: (6,7-difluoro-2-phenyl-4-quinolyl)hydrazine (6,7-difluoro-2-phenyl-4-quinoly…

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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) 2.56 6.68 -29.11 4 3 1 52 272.278 2 ↓
Mid Mid (pH 6-8) 2.56 6.37 -8.27 3 3 0 51 271.27 2 ↓

Analogs

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Popular Name: (5-fluoro-8-methyl-2-phenyl-4-quinolyl)hydrazine (5-fluoro-8-methyl-2-phenyl-4-qu…

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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) 3.82 7.46 -23.15 4 3 1 52 268.315 2 ↓
Hi High (pH 8-9.5) 4.00 7.36 -10.81 3 3 0 54 267.307 1 ↓
Hi High (pH 8-9.5) 4.00 7.43 -23.3 4 3 1 56 268.315 1 ↓

Analogs

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Popular Name: (8-fluoro-6-methyl-2-phenyl-4-quinolyl)hydrazine (8-fluoro-6-methyl-2-phenyl-4-qu…

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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) 3.82 7.32 -24.14 4 3 1 52 268.315 2 ↓
Mid Mid (pH 6-8) 3.82 6.99 -12.09 3 3 0 51 267.307 2 ↓

Analogs

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Popular Name: (6-fluoro-2-phenyl-4-quinolyl)hydrazine (6-fluoro-2-phenyl-4-quinolyl)hy…

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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) 2.47 6.63 -26.49 4 3 1 52 254.288 2 ↓
Hi High (pH 8-9.5) 2.65 6.61 -27.68 4 3 1 56 254.288 1 ↓
Hi High (pH 8-9.5) 2.47 6.32 -7.8 3 3 0 51 253.28 2 ↓

Analogs

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Popular Name: (6,7,8-trifluoro-2-phenyl-4-quinolyl)hydrazine (6,7,8-trifluoro-2-phenyl-4-quin…

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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) 2.66 6.45 -11.03 3 3 0 51 289.26 2 ↓
Lo Low (pH 4.5-6) 2.66 6.77 -29.42 4 3 1 52 290.268 2 ↓

Analogs

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Popular Name: (6,8-difluoro-2-phenyl-4-quinolyl)hydrazine (6,8-difluoro-2-phenyl-4-quinoly…

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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) 2.56 6.41 -9.45 3 3 0 51 271.27 2 ↓
Mid Mid (pH 6-8) 2.56 6.72 -25.65 4 3 1 52 272.278 2 ↓

Analogs

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Popular Name: (8-methyl-2-phenyl-4-quinolyl)hydrazine (8-methyl-2-phenyl-4-quinolyl)hy…

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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) 3.71 7.33 -23.23 4 3 1 52 250.325 2 ↓
Hi High (pH 8-9.5) 3.88 7.31 -25.24 4 3 1 56 250.325 1 ↓

Analogs

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Popular Name: (7,8-difluoro-2-phenyl-4-quinolyl)hydrazine (7,8-difluoro-2-phenyl-4-quinoly…

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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) 3.54 6.39 -13.57 3 3 0 51 271.27 2 ↓
Mid Mid (pH 6-8) 3.54 6.71 -28.25 4 3 1 52 272.278 2 ↓

Analogs

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Popular Name: (7-fluoro-8-methyl-2-phenyl-4-quinolyl)hydrazine (7-fluoro-8-methyl-2-phenyl-4-qu…

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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) 3.82 7.38 -25.74 4 3 1 52 268.315 2 ↓
Hi High (pH 8-9.5) 3.82 7.12 -9.11 3 3 0 51 267.307 2 ↓

Analogs

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Popular Name: (6-fluoro-8-methoxy-2-phenyl-4-quinolyl)hydrazine (6-fluoro-8-methoxy-2-phenyl-4-q…

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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) 2.46 6.05 -24.19 4 4 1 61 284.314 3 ↓
Mid Mid (pH 6-8) 2.46 5.69 -10.08 3 4 0 60 283.306 3 ↓

Analogs

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Popular Name: [8-(methoxymethyl)-2-phenyl-4-quinolyl]hydrazine [8-(methoxymethyl)-2-phenyl-4-qu…

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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 6.54 -24.76 4 4 1 61 280.351 4 ↓
Hi High (pH 8-9.5) 3.39 6.51 -27.1 4 4 1 65 280.351 3 ↓

Analogs

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Popular Name: 7-fluoro-N-methyl-2-phenyl-quinoline-4-carboxamide 7-fluoro-N-methyl-2-phenyl-quino…

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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) 3.40 6.87 -10.58 1 3 0 42 280.302 2 ↓

Analogs

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Popular Name: 7-fluoro-N-[2-(methanesulfonamido)ethyl]-2-phenyl-quinoline-4-carboxamide 7-fluoro-N-[2-(methanesulfonamid…

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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) 2.56 3.84 -21.32 2 6 0 88 387.436 6 ↓

Analogs

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Popular Name: [2-[[2-(tert-butylamino)-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl] [2-[[2-(tert-butylamino)-2-oxo-e…

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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) 4.87 13.21 -17.68 1 7 0 89 461.562 8 ↓

Analogs

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Popular Name: [2-oxo-2-(prop-2-ynylamino)ethyl] [2-oxo-2-(prop-2-ynylamino)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) 3.99 11.54 -11.76 1 5 0 68 372.424 6 ↓

Analogs

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Popular Name: 7-fluoro-N-methoxy-2-phenyl-quinoline-4-carboxamide 7-fluoro-N-methoxy-2-phenyl-quin…

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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) 3.36 7.78 -12.21 1 4 0 51 296.301 3 ↓

Analogs

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Popular Name: 7-fluoro-N,N-dimethyl-2-phenyl-quinoline-4-carboxamide 7-fluoro-N,N-dimethyl-2-phenyl-q…

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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) 3.17 8.46 -9.86 0 3 0 33 294.329 2 ↓

Analogs

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Popular Name: N,N,5-trimethyl-2-(2-quinolyl)aniline N,N,5-trimethyl-2-(2-quinolyl)an…

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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) 4.31 10.22 -7.71 0 2 0 16 262.356 2 ↓
Lo Low (pH 4.5-6) 4.31 11.18 -21.68 1 2 1 17 263.364 2 ↓

Analogs

41655861
41655861

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Popular Name: 2-(3-fluorophenyl)-6-methylquinoline-4-carboxylic acid 2-(3-fluorophenyl)-6-methylquino…

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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) 4.20 8.75 -50.18 0 3 -1 53 280.278 2 ↓
Lo Low (pH 4.5-6) 4.20 9.03 -43.9 1 3 0 54 281.286 2 ↓

Analogs

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Popular Name: 3-bromo-2-(4-methoxyphenyl)-4-methyl-quinoline 3-bromo-2-(4-methoxyphenyl)-4-me…

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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) 5.31 8.65 -8.03 0 2 0 22 328.209 2 ↓

Analogs

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Popular Name: 7-fluoro-2-(4-fluorophenyl)quinoline-4-carboxylic 7-fluoro-2-(4-fluorophenyl)quino…

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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) 3.94 8.18 -42.15 0 3 -1 53 284.241 2 ↓

Analogs

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Popular Name: 3-bromo-2-(4-fluorophenyl)-4-methyl-quinoline 3-bromo-2-(4-fluorophenyl)-4-met…

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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) 5.41 9.4 -6.49 0 1 0 13 316.173 1 ↓

Analogs

21806944
21806944
42077539
42077539

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Popular Name: 5-bromo-2-phenylquinoline-4-carboxylic acid 5-bromo-2-phenylquinoline-4-carb…

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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) 4.40 8.65 -53.71 0 3 -1 53 327.157 2 ↓

Analogs

11996164
11996164

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Popular Name: (2R)-1-[[2-(4-methoxyphenyl)-7-methyl-3-quinolyl]methylamino]propan-2-ol (2R)-1-[[2-(4-methoxyphenyl)-7-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) 3.53 -2.57 -45.08 3 4 1 59 337.443 6 ↓

Analogs

11996163
11996163

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Popular Name: (2S)-1-[[2-(4-methoxyphenyl)-7-methyl-3-quinolyl]methylamino]propan-2-ol (2S)-1-[[2-(4-methoxyphenyl)-7-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) 3.53 -2.62 -45.05 3 4 1 59 337.443 6 ↓

Analogs

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Popular Name: N-(4-amino-4-oxo-butyl)-7-fluoro-2-phenyl-quinoline-4-carboxamide N-(4-amino-4-oxo-butyl)-7-fluoro…

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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) 2.67 5.31 -14.55 3 5 0 85 351.381 6 ↓

Analogs

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Popular Name: N-(2-amino-2-oxo-ethyl)-7-fluoro-N-methyl-2-phenyl-quinoline-4-carboxamide N-(2-amino-2-oxo-ethyl)-7-fluoro…

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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) 1.90 5.86 -17.49 2 5 0 76 337.354 4 ↓

Analogs

21228879
21228879

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Popular Name: [2-(2-cyanoethyl-methyl-amino)-2-oxo-ethyl] [2-(2-cyanoethyl-methyl-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) 3.49 12.42 -15.74 0 6 0 83 452.308 7 ↓

Analogs

12023475
12023475

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Popular Name: (2S)-2-[[2-(4-methoxyphenyl)-7-methyl-3-quinolyl]methylamino]propan-1-ol (2S)-2-[[2-(4-methoxyphenyl)-7-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) 3.50 -2.31 -48.66 3 4 1 59 337.443 6 ↓

Analogs

12023469
12023469

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Popular Name: (2R)-2-[[2-(4-methoxyphenyl)-7-methyl-3-quinolyl]methylamino]propan-1-ol (2R)-2-[[2-(4-methoxyphenyl)-7-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) 3.50 -2.51 -40.45 3 4 1 59 337.443 6 ↓

Analogs

21712086
21712086
5705598
5705598

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Popular Name: acetonyl acetonyl

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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 10.77 -10.87 0 4 0 56 323.323 5 ↓

Analogs

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Popular Name: (2-amino-2-oxo-ethyl) (2-amino-2-oxo-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) 3.41 7.42 -13.27 2 5 0 82 385.217 5 ↓

Analogs

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Popular Name: N-[[5,8-dimethoxy-2-(p-tolyl)-3-quinolyl]methyl]-N-(2-dimethylaminoethyl)-2-methyl-propanamide N-[[5,8-dimethoxy-2-(p-tolyl)-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) 4.81 2.99 -49.05 1 6 1 56 450.603 9 ↓

Analogs

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Popular Name: N-[[2-(3-chlorophenyl)-7-methyl-3-quinolyl]methyl]-N-(3-methoxypropyl)propanamide N-[[2-(3-chlorophenyl)-7-methyl-…

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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) 5.10 1.13 -12.92 0 4 0 42 410.945 8 ↓

Analogs

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Popular Name: methyl methyl

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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) 4.03 9.69 -14.64 1 5 0 68 382.847 7 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.80 9.85 -15.16 1 5 0 68 362.429 7 ↓

Analogs

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Popular Name: 2-(3,4-dimethoxyphenyl)-N-[(2R)-2-dimethylamino-3-methyl-butyl]quinoline-4-carboxamide 2-(3,4-dimethoxyphenyl)-N-[(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) 4.04 10.63 -58.93 2 6 1 65 422.549 8 ↓
Hi High (pH 8-9.5) 4.04 8.79 -14.68 1 6 0 64 421.541 8 ↓

Analogs

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Popular Name: 2-(3,4-dimethoxyphenyl)-N-[(2S)-2-dimethylamino-3-methyl-butyl]quinoline-4-carboxamide 2-(3,4-dimethoxyphenyl)-N-[(2S)-…

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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) 4.04 10.51 -58.27 2 6 1 65 422.549 8 ↓
Hi High (pH 8-9.5) 4.04 8.53 -14.82 1 6 0 64 421.541 8 ↓

Analogs

8635263
8635263

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Popular Name: (1R)-2-(dibutylamino)-1-[6,8-dichloro-2-[4-(trifluoromethyl)phenyl]-4-quinolyl]ethanol (1R)-2-(dibutylamino)-1-[6,8-dic…

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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) 8.27 14.72 -53.69 2 3 1 38 514.439 11 ↓
Lo Low (pH 4.5-6) 8.27 14.91 -108.65 3 3 2 39 515.447 11 ↓

Analogs

8635266
8635266

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Popular Name: (2R)-2-[2-(4-chlorophenyl)-6,8-dimethyl-4-quinolyl]-1-(dibutylamino)propan-2-ol (2R)-2-[2-(4-chlorophenyl)-6,8-d…

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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) 8.20 14.95 -45.49 2 3 1 38 454.078 10 ↓
Lo Low (pH 4.5-6) 8.20 15.1 -92.84 3 3 2 39 455.086 10 ↓

Parameters Provided:

ring.id = 11540
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 = 11540 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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