UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-thioxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimid 1-[[4-(4-fluorophenyl)piperazin-…

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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) 3.74 9.95 -12.56 1 5 0 44 430.574 3 ↓

Analogs

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Popular Name: 2-sulfanyl-3-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-sulfanyl-3-(3,3,3-trifluoropro…

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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) 3.17 8.94 -9.23 1 3 0 38 334.388 3 ↓
Hi High (pH 8-9.5) 3.63 7.72 -33.96 0 3 -1 41 333.38 3 ↓

Analogs

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Popular Name: 3-[(1S)-2-cyclopropyl-1-methyl-ethyl]-2-sulfanyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4- 3-[(1S)-2-cyclopropyl-1-methyl-e…

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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) 3.48 10.81 -8.4 1 3 0 38 320.483 3 ↓
Hi High (pH 8-9.5) 3.94 9.82 -37.67 0 3 -1 41 319.475 3 ↓

Analogs

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Popular Name: 3-[(1R)-2-cyclopropyl-1-methyl-ethyl]-2-sulfanyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4- 3-[(1R)-2-cyclopropyl-1-methyl-e…

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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) 3.48 10.78 -8.62 1 3 0 38 320.483 3 ↓
Hi High (pH 8-9.5) 3.94 9.78 -38.59 0 3 -1 41 319.475 3 ↓

Analogs

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Popular Name: methyl 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) 2.20 9.09 -13.4 1 5 0 64 324.427 3 ↓
Hi High (pH 8-9.5) 2.66 8.05 -42.52 0 5 -1 67 323.419 3 ↓

Analogs

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Popular Name: methyl 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) 2.20 9.09 -13.49 1 5 0 64 324.427 3 ↓
Hi High (pH 8-9.5) 2.66 8.06 -42.6 0 5 -1 67 323.419 3 ↓

Analogs

6497781
6497781

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Popular Name: 3-[(2S)-3-methoxy-2-methyl-propyl]-2-sulfanyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 3-[(2S)-3-methoxy-2-methyl-propy…

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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) 2.70 7.85 -10.02 1 4 0 47 324.471 4 ↓
Hi High (pH 8-9.5) 3.16 6.66 -38.79 0 4 -1 50 323.463 4 ↓

Analogs

6497781
6497781

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Popular Name: 3-[(2R)-3-methoxy-2-methyl-propyl]-2-sulfanyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 3-[(2R)-3-methoxy-2-methyl-propy…

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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) 2.70 8.29 -9.89 1 4 0 47 324.471 4 ↓
Hi High (pH 8-9.5) 3.16 7.2 -38.63 0 4 -1 50 323.463 4 ↓

Analogs

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Popular Name: 2-sulfanyl-3-(thiazol-2-ylmethyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-sulfanyl-3-(thiazol-2-ylmethyl…

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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) 2.23 8.04 -12.76 1 4 0 51 335.479 2 ↓
Hi High (pH 8-9.5) 2.69 6.86 -41.12 0 4 -1 54 334.471 2 ↓

Parameters Provided:

ring.id = 175556
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 = 175556 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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