UCSF
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Analogs

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Popular Name: 5-propyl-4-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-1,2,4-triazole-3-thiol 5-propyl-4-[(4R)-4,5,6,7-tetrahy…

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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) 3.33 8.9 -42.26 0 3 -1 31 278.426 3 ↓
Mid Mid (pH 6-8) 2.60 9.11 -10.65 1 3 0 34 279.434 3 ↓

Analogs

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Popular Name: 5-propyl-4-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-1,2,4-triazole-3-thiol 5-propyl-4-[(4S)-4,5,6,7-tetrahy…

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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) 3.33 9.84 -45.83 0 3 -1 31 278.426 3 ↓
Mid Mid (pH 6-8) 2.60 9.94 -11.2 1 3 0 34 279.434 3 ↓

Analogs

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Popular Name: 4-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-1,2,4-triazole-3-thiol 4-[(4R)-4,5,6,7-tetrahydrobenzot…

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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) 2.16 8.09 -46.98 0 3 -1 31 236.345 1 ↓
Mid Mid (pH 6-8) 1.44 7.95 -11.09 1 3 0 34 237.353 1 ↓

Analogs

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Popular Name: 4-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-1,2,4-triazole-3-thiol 4-[(4S)-4,5,6,7-tetrahydrobenzot…

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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) 2.16 8.77 -47.69 0 3 -1 31 236.345 1 ↓
Mid Mid (pH 6-8) 1.44 8.64 -11.62 1 3 0 34 237.353 1 ↓

Analogs

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Popular Name: 2-[[4-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(4R)-4,5,6,7-tetrahydrobe…

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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) 1.61 9.41 -47.15 0 5 -1 71 294.381 4 ↓

Analogs

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Popular Name: 2-[[4-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(4S)-4,5,6,7-tetrahydrobe…

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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) 1.61 10.08 -47.67 0 5 -1 71 294.381 4 ↓

Analogs

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Popular Name: 2-[[5-ethyl-4-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-ethyl-4-[(4R)-4,5,6,7-tetr…

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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) 2.27 9.44 -51.77 0 5 -1 71 322.435 5 ↓

Analogs

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Popular Name: 2-[[5-ethyl-4-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-ethyl-4-[(4S)-4,5,6,7-tetr…

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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) 2.27 10.39 -49.99 0 5 -1 71 322.435 5 ↓

Analogs

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Popular Name: 2-[[5-methyl-4-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-methyl-4-[(4R)-4,5,6,7-tet…

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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) 1.70 8.88 -52.22 0 5 -1 71 308.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-methyl-4-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-methyl-4-[(4S)-4,5,6,7-tet…

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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) 1.70 9.78 -50.36 0 5 -1 71 308.408 4 ↓

Parameters Provided:

ring.id = 212039
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 = 212039 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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