UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(1-butyltetrazol-5-yl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-quinoline 1-[(1-butyltetrazol-5-yl)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) 2.13 5.73 -20.81 0 7 0 81 349.46 6 ↓

Analogs

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Popular Name: 1-[(1-butyltetrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-6-amine 1-[(1-butyltetrazol-5-yl)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) 1.92 6.16 -13.57 2 6 0 73 286.383 5 ↓
Lo Low (pH 4.5-6) 1.92 6.02 -47.88 3 6 1 74 287.391 5 ↓
Lo Low (pH 4.5-6) 1.92 6.51 -40.55 3 6 1 74 287.391 5 ↓

Analogs

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Popular Name: 1-[(1-propyltetrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-6-amine 1-[(1-propyltetrazol-5-yl)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) 1.36 5.37 -13.54 2 6 0 73 272.356 4 ↓
Lo Low (pH 4.5-6) 1.36 5.24 -47.73 3 6 1 74 273.364 4 ↓
Lo Low (pH 4.5-6) 1.36 5.73 -39.97 3 6 1 74 273.364 4 ↓

Analogs

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Popular Name: (3R)-1-[(1-butyltetrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-3-amine (3R)-1-[(1-butyltetrazol-5-yl)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) 1.22 5.46 -63.61 3 6 1 74 287.391 5 ↓
Hi High (pH 8-9.5) 1.22 5.06 -12.35 2 6 0 73 286.383 5 ↓

Analogs

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Popular Name: (3S)-1-[(1-butyltetrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-3-amine (3S)-1-[(1-butyltetrazol-5-yl)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) 1.22 5.52 -70 3 6 1 74 287.391 5 ↓
Hi High (pH 8-9.5) 1.22 5.19 -13.09 2 6 0 73 286.383 5 ↓

Analogs

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Popular Name: (3R)-1-[(1-propyltetrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-3-amine (3R)-1-[(1-propyltetrazol-5-yl)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) 0.66 4.55 -65.51 3 6 1 74 273.364 4 ↓
Hi High (pH 8-9.5) 0.66 4.23 -12.3 2 6 0 73 272.356 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(1-propyltetrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-3-amine (3S)-1-[(1-propyltetrazol-5-yl)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) 0.66 4.74 -68.93 3 6 1 74 273.364 4 ↓
Hi High (pH 8-9.5) 0.66 4.41 -13.02 2 6 0 73 272.356 4 ↓

Parameters Provided:

ring.id = 161699
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 = 161699 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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