UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(2R)-2-cyclopropyl-2-(methylamino)ethyl]-3,4-dihydroquinolin-2-one 1-[(2R)-2-cyclopropyl-2-(methyla…

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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) 1.84 7.5 -31.26 2 3 1 37 245.346 4 ↓
Hi High (pH 8-9.5) 1.84 6.81 -5.46 1 3 0 32 244.338 4 ↓

Analogs

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Popular Name: 1-[(2S)-2-cyclopropyl-2-(methylamino)ethyl]-3,4-dihydroquinolin-2-one 1-[(2S)-2-cyclopropyl-2-(methyla…

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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) 1.84 8.04 -35.52 2 3 1 37 245.346 4 ↓
Hi High (pH 8-9.5) 1.84 7.35 -6.69 1 3 0 32 244.338 4 ↓

Analogs

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Popular Name: 1-[(2R)-2-cyclopropyl-2-(ethylamino)ethyl]-3,4-dihydroquinolin-2-one 1-[(2R)-2-cyclopropyl-2-(ethylam…

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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) 2.22 8.31 -30.27 2 3 1 37 259.373 5 ↓
Hi High (pH 8-9.5) 2.22 7.72 -5.32 1 3 0 32 258.365 5 ↓

Analogs

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Popular Name: 1-[(2S)-2-cyclopropyl-2-(ethylamino)ethyl]-3,4-dihydroquinolin-2-one 1-[(2S)-2-cyclopropyl-2-(ethylam…

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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) 2.22 8.78 -34.6 2 3 1 37 259.373 5 ↓
Hi High (pH 8-9.5) 2.22 7.85 -6.18 1 3 0 32 258.365 5 ↓

Analogs

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Popular Name: 1-[(2R)-2-amino-2-cyclopropyl-ethyl]-3,4-dihydroquinolin-2-one 1-[(2R)-2-amino-2-cyclopropyl-et…

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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) 0.94 6.1 -38.75 3 3 1 48 231.319 3 ↓
Hi High (pH 8-9.5) 0.94 5.78 -6.64 2 3 0 46 230.311 3 ↓

Analogs

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Popular Name: 1-[(2S)-2-amino-2-cyclopropyl-ethyl]-3,4-dihydroquinolin-2-one 1-[(2S)-2-amino-2-cyclopropyl-et…

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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) 0.94 6.48 -33.6 3 3 1 48 231.319 3 ↓
Hi High (pH 8-9.5) 0.94 6.12 -5.5 2 3 0 46 230.311 3 ↓

Analogs

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Popular Name: 1-[(2R)-2-cyclopropyl-2-(propylamino)ethyl]-3,4-dihydroquinolin-2-one 1-[(2R)-2-cyclopropyl-2-(propyla…

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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) 2.72 9.34 -30.32 2 3 1 37 273.4 6 ↓

Analogs

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Popular Name: 1-[(2S)-2-cyclopropyl-2-(propylamino)ethyl]-3,4-dihydroquinolin-2-one 1-[(2S)-2-cyclopropyl-2-(propyla…

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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) 2.72 9.39 -30.05 2 3 1 37 273.4 6 ↓

Analogs

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Popular Name: 1-[(2R)-2-cyclopropyl-2-hydroxy-ethyl]-3,4-dihydroquinolin-2-one 1-[(2R)-2-cyclopropyl-2-hydroxy-…

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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) 1.43 5.41 -8.33 1 3 0 41 231.295 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-cyclopropyl-2-hydroxy-ethyl]-3,4-dihydroquinolin-2-one 1-[(2S)-2-cyclopropyl-2-hydroxy-…

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Activity (Go SEA)

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) 1.43 6.27 -6.98 1 3 0 41 231.295 3 ↓

Parameters Provided:

ring.id = 269844
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 = 269844 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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