UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-1-(7-methoxy-2-methyl-quinoline-3-carbonyl)pyrrolidine-3-carboxamide (3S)-1-(7-methoxy-2-methyl-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) 0.54 2.55 -15.91 2 6 0 86 313.357 3 ↓

Analogs

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Popular Name: (3R)-1-(7-methoxy-2-methyl-quinoline-3-carbonyl)pyrrolidine-3-carboxamide (3R)-1-(7-methoxy-2-methyl-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) 0.54 2.5 -19.89 2 6 0 86 313.357 3 ↓

Analogs

39549400
39549400

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Popular Name: (3R)-1-(2,6-dimethylquinoline-3-carbonyl)-N-ethyl-pyrrolidine-3-carboxamide (3R)-1-(2,6-dimethylquinoline-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) 1.69 6.22 -12.72 1 5 0 62 325.412 3 ↓

Analogs

39549400
39549400

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Popular Name: (3S)-1-(2,6-dimethylquinoline-3-carbonyl)-N-ethyl-pyrrolidine-3-carboxamide (3S)-1-(2,6-dimethylquinoline-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) 1.69 6.19 -16 1 5 0 62 325.412 3 ↓

Analogs

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Popular Name: (2,6-dimethyl-3-quinolyl)-[(3R)-3-(propoxymethyl)pyrrolidin-1-yl]methanone (2,6-dimethyl-3-quinolyl)-[(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) 3.07 8.71 -12.29 0 4 0 42 326.44 5 ↓

Analogs

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Popular Name: (2,6-dimethyl-3-quinolyl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone (2,6-dimethyl-3-quinolyl)-[(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) 3.07 8.7 -11.9 0 4 0 42 326.44 5 ↓

Analogs

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Popular Name: (4-chloro-3-quinolyl)-pyrrolidin-1-yl-methanone (4-chloro-3-quinolyl)-pyrrolidin…

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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 6.4 -9.72 0 3 0 33 260.724 1 ↓

Analogs

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Popular Name: (2S,4S)-4-amino-1-(4-amino-6-fluoro-quinoline-3-carbonyl)-N-methyl-pyrrolidine-2-carboxamide (2S,4S)-4-amino-1-(4-amino-6-flu…

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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) -2.14 -0.22 -65.67 6 7 1 116 332.359 2 ↓
Hi High (pH 8-9.5) -2.14 -0.5 -15.03 5 7 0 114 331.351 2 ↓
Mid Mid (pH 6-8) -2.14 0.2 -115.67 7 7 2 117 333.367 2 ↓

Analogs

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Popular Name: (2S,4R)-4-amino-1-(2,8-dimethylquinoline-3-carbonyl)-N-methyl-pyrrolidine-2-carboxamide (2S,4R)-4-amino-1-(2,8-dimethylq…

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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) -0.23 3.19 -74.7 4 6 1 90 327.408 2 ↓
Hi High (pH 8-9.5) -0.23 2.91 -18.24 3 6 0 88 326.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-amino-1-(2,8-dimethylquinoline-3-carbonyl)-N-methyl-pyrrolidine-2-carboxamide (2S,4S)-4-amino-1-(2,8-dimethylq…

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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) -0.23 4.22 -73.25 4 6 1 90 327.408 2 ↓

Parameters Provided:

ring.id = 77269
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 = 77269 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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