UCSF
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Analogs

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Popular Name: (6R)-N-[(5-chloro-1-isobutyl-3-methyl-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a] (6R)-N-[(5-chloro-1-isobutyl-3-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) 1.57 8.45 -52.35 2 6 1 65 323.852 5 ↓
Hi High (pH 8-9.5) 1.57 6.88 -9.41 1 6 0 61 322.844 5 ↓

Analogs

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Popular Name: (6S)-N-[(5-chloro-1-isobutyl-3-methyl-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a] (6S)-N-[(5-chloro-1-isobutyl-3-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) 1.57 8.45 -53.12 2 6 1 65 323.852 5 ↓
Hi High (pH 8-9.5) 1.57 6.86 -10.37 1 6 0 61 322.844 5 ↓

Analogs

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Popular Name: (6R)-N-[(1-butyl-5-chloro-3-methyl-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyr (6R)-N-[(1-butyl-5-chloro-3-meth…

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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) 1.88 8.44 -53.53 2 6 1 65 323.852 6 ↓
Hi High (pH 8-9.5) 1.88 7.27 -9.44 1 6 0 61 322.844 6 ↓

Analogs

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Popular Name: (6S)-N-[(1-butyl-5-chloro-3-methyl-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyr (6S)-N-[(1-butyl-5-chloro-3-meth…

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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) 1.88 8.44 -52.76 2 6 1 65 323.852 6 ↓
Hi High (pH 8-9.5) 1.88 7.25 -9.43 1 6 0 61 322.844 6 ↓

Analogs

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Popular Name: (6R)-N-[(1-butyl-5-chloro-3-methyl-pyrazol-4-yl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[ (6R)-N-[(1-butyl-5-chloro-3-meth…

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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) 1.97 8.33 -53.93 2 6 1 65 337.879 6 ↓
Hi High (pH 8-9.5) 1.97 7.16 -10.13 1 6 0 61 336.871 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[(1-butyl-5-chloro-3-methyl-pyrazol-4-yl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[ (6S)-N-[(1-butyl-5-chloro-3-meth…

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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) 1.97 8.33 -53.19 2 6 1 65 337.879 6 ↓
Hi High (pH 8-9.5) 1.97 7.14 -10.12 1 6 0 61 336.871 6 ↓

Parameters Provided:

ring.id = 353484
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 = 353484 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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