UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

7449903
7449903
9331817
9331817
9331819
9331819
16995232
16995232
16995235
16995235

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Popular Name: dimethyl-(4-methylsulfanylphenyl)-BLAHone dimethyl-(4-methylsulfanylphenyl…

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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) 5.35 0.56 -11.03 1 2 0 29 381.566 2 ↓

Analogs

9331817
9331817
9331819
9331819
16995232
16995232
16995235
16995235
7449891
7449891

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Popular Name: dimethyl-(4-methylsulfanylphenyl)-BLAHone dimethyl-(4-methylsulfanylphenyl…

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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) 5.35 0.55 -10.86 1 2 0 29 381.566 2 ↓

Analogs

5369792
5369792

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Popular Name: (11S)-11-(2,4-dimethylphenyl)-11H-indeno[2,3-c][1,5]benzothiazepin-12-ol (11S)-11-(2,4-dimethylphenyl)-11…

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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) 6.58 12.12 -27.64 1 2 0 29 369.489 1 ↓

Analogs

5369792
5369792

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Popular Name: (11R)-11-(2,4-dimethylphenyl)-11H-indeno[2,3-c][1,5]benzothiazepin-12-ol (11R)-11-(2,4-dimethylphenyl)-11…

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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) 6.58 12.24 -23.68 1 2 0 29 369.489 1 ↓

Analogs

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Popular Name: (11S)-11-(2,4,5-trimethylphenyl)-11H-indeno[2,3-c][1,5]benzothiazepin-12-ol (11S)-11-(2,4,5-trimethylphenyl)…

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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) 6.96 12.76 -28.35 1 2 0 29 383.516 1 ↓

Analogs

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Popular Name: (11R)-11-(2,4,5-trimethylphenyl)-11H-indeno[2,3-c][1,5]benzothiazepin-12-ol (11R)-11-(2,4,5-trimethylphenyl)…

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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) 6.96 13.43 -21.97 1 2 0 29 383.516 1 ↓

Analogs

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Popular Name: (6R,9S)-6-(3-bromophenyl)-9-(p-tolyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one (6R,9S)-6-(3-bromophenyl)-9-(p-t…

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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) 7.06 15.62 -10.35 1 2 0 29 476.439 2 ↓

Analogs

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Popular Name: (6R,9R)-6-(3-bromophenyl)-9-(p-tolyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one (6R,9R)-6-(3-bromophenyl)-9-(p-t…

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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) 7.06 15.63 -10.28 1 2 0 29 476.439 2 ↓

Analogs

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Popular Name: (6S,9S)-6-(3-bromophenyl)-9-(p-tolyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one (6S,9S)-6-(3-bromophenyl)-9-(p-t…

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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) 7.06 15.63 -10.34 1 2 0 29 476.439 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,9R)-6-(3-bromophenyl)-9-(p-tolyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one (6S,9R)-6-(3-bromophenyl)-9-(p-t…

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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) 7.06 15.62 -10.37 1 2 0 29 476.439 2 ↓

Parameters Provided:

ring.id = 5346
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 = 5346 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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