UCSF
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Analogs

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Popular Name: (3R,3aR,4aS,8aR,9aR)-3-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylene-3a (3R,3aR,4aS,8aR,9aR)-3-[[4-(5-ch…

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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) 4.91 13.44 -9.26 0 4 0 33 443.031 3 ↓

Analogs

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Popular Name: (3R,3aR,4aS,8aR,9aR)-3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylene-3a,4,4a, (3R,3aR,4aS,8aR,9aR)-3-[[4-(2,4-…

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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) 4.68 13.58 -8.9 0 4 0 33 422.613 3 ↓
Mid Mid (pH 6-8) 4.68 13.6 -35.07 1 4 1 34 423.621 3 ↓

Analogs

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Popular Name: (3R,3aR,4aS,8aR,9aR)-3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylene-3a,4,4a, (3R,3aR,4aS,8aR,9aR)-3-[[4-(3,4-…

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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) 5.14 12.42 -9.88 0 4 0 33 463.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aS,8aR,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylene-3a,4,4a, (3R,3aR,4aS,8aR,9aR)-3-[[4-(2,5-…

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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) 4.68 13.61 -8.98 0 4 0 33 422.613 3 ↓
Mid Mid (pH 6-8) 4.68 13.6 -34.98 1 4 1 34 423.621 3 ↓

Analogs

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Popular Name: (3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylene-3-[[(3R)-3-methyl-4-(m-tolyl)piperazin-1-yl]methyl]-3a,4, (3S,3aR,4aS,8aR,9aR)-8a-methyl-5…

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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) 4.61 13.1 -7.14 0 4 0 33 422.613 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aR,8aR,9aR)-8a-methyl-5-methylene-3-[[4-(m-tolyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a- (3R,3aR,4aR,8aR,9aR)-8a-methyl-5…

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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) 4.28 12.44 -8.65 0 4 0 33 408.586 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylene-3-[[4-(m-tolyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a- (3R,3aR,4aS,8aR,9aR)-8a-methyl-5…

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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) 4.28 12.26 -9.38 0 4 0 33 408.586 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aR,8aR,9aR)-3-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylene-3a,4,4a, (3R,3aR,4aR,8aR,9aR)-3-[[4-(3,4-…

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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) 4.68 12.99 -8.81 0 4 0 33 422.613 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aS,8aR,9aR)-3-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylene-3a,4,4a, (3R,3aR,4aS,8aR,9aR)-3-[[4-(3,4-…

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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) 4.68 12.81 -9.52 0 4 0 33 422.613 3 ↓

Analogs

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Popular Name: (3S,3aR,4aS,8aS,9aR)-8a-methyl-5-methylene-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3 (3S,3aR,4aS,8aS,9aR)-8a-methyl-5…

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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) 4.73 13 -8.85 0 4 0 33 462.556 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,4aR,8aS,9aR)-8a-methyl-5-methylene-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3 (3S,3aR,4aR,8aS,9aR)-8a-methyl-5…

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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) 4.73 12.96 -8.41 0 4 0 33 462.556 4 ↓

Parameters Provided:

ring.id = 194934
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 = 194934 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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