UCSF
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Analogs

36619566
36619566
36619567
36619567

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Popular Name: 5-[(2R)-1-acetyl-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzodiazepin-4-yl]-4-hydroxy-3H-1,3-thiazine-2 5-[(2R)-1-acetyl-2-(4-methoxyphe…

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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) 2.69 4.88 -38.31 1 8 -1 115 436.469 3 ↓
Lo Low (pH 4.5-6) 3.15 2.12 -110.48 0 8 -2 118 435.461 3 ↓

Analogs

36619566
36619566
36619567
36619567

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Popular Name: 5-[(2S)-1-acetyl-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzodiazepin-4-yl]-4-hydroxy-3H-1,3-thiazine-2 5-[(2S)-1-acetyl-2-(4-methoxyphe…

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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) 2.69 4.51 -39.36 1 8 -1 115 436.469 3 ↓
Lo Low (pH 4.5-6) 3.15 2.15 -108.88 0 8 -2 118 435.461 3 ↓

Analogs

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Popular Name: 5-[(2S)-1-acetyl-2-(5-methyl-2-furyl)-2,3-dihydro-1,5-benzodiazepin-4-yl]-4-hydroxy-3H-1,3-thiazine- 5-[(2S)-1-acetyl-2-(5-methyl-2-f…

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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) 2.11 5.29 -42.8 1 8 -1 119 410.431 2 ↓
Lo Low (pH 4.5-6) 2.57 2.76 -119.11 0 8 -2 122 409.423 2 ↓

Analogs

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Popular Name: 5-[(2R)-1-acetyl-2-(5-methyl-2-furyl)-2,3-dihydro-1,5-benzodiazepin-4-yl]-4-hydroxy-3H-1,3-thiazine- 5-[(2R)-1-acetyl-2-(5-methyl-2-f…

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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) 2.11 4.45 -41.29 1 8 -1 119 410.431 2 ↓
Lo Low (pH 4.5-6) 2.57 1.84 -112.37 0 8 -2 122 409.423 2 ↓

Analogs

36619566
36619566
36619567
36619567

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-5-[(2S)-2-(4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3H-1,3-thiazine-2,6-dio 4-hydroxy-5-[(2S)-2-(4-methoxyph…

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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) 3.08 2.8 -39.71 2 7 -1 107 394.432 3 ↓
Mid Mid (pH 6-8) 3.54 0.32 -114.84 1 7 -2 110 393.424 3 ↓
Lo Low (pH 4.5-6) 2.56 4.21 -7.63 3 7 0 100 395.44 2 ↓

Analogs

36619566
36619566
36619567
36619567

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3H-1,3-thiazine-2,6-dio 4-hydroxy-5-[(2R)-2-(4-methoxyph…

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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) 3.08 3.18 -37.19 2 7 -1 107 394.432 3 ↓
Mid Mid (pH 6-8) 3.54 0.43 -112.82 1 7 -2 110 393.424 3 ↓
Lo Low (pH 4.5-6) 2.56 4.21 -7.69 3 7 0 100 395.44 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-5-[(2S)-2-(5-methyl-2-furyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3H-1,3-thiazine-2,6-di 4-hydroxy-5-[(2S)-2-(5-methyl-2-…

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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) 2.50 2.92 -40.11 2 7 -1 111 368.394 2 ↓
Ref Reference (pH 7) 2.96 0.13 -116.07 1 7 -2 114 367.386 2 ↓
Mid Mid (pH 6-8) 2.96 0.25 -114.13 1 7 -2 114 367.386 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-5-[(2R)-2-(5-methyl-2-furyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3H-1,3-thiazine-2,6-di 4-hydroxy-5-[(2R)-2-(5-methyl-2-…

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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) 2.50 2.92 -39.28 2 7 -1 111 368.394 2 ↓
Mid Mid (pH 6-8) 2.96 0.25 -114.16 1 7 -2 114 367.386 2 ↓
Lo Low (pH 4.5-6) 1.99 4.12 -7.31 3 7 0 104 369.402 1 ↓

Analogs

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Popular Name: (2R)-2,4-bis(4-chlorophenyl)-2-methyl-1,3-dihydro-1,5-benzodiazepine (2R)-2,4-bis(4-chlorophenyl)-2-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) 6.87 12.01 -7.44 1 2 0 24 381.306 2 ↓
Lo Low (pH 4.5-6) 6.87 12.37 -32.49 2 2 1 26 382.314 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2,4-bis(4-chlorophenyl)-2-methyl-1,3-dihydro-1,5-benzodiazepine (2S)-2,4-bis(4-chlorophenyl)-2-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) 6.87 11.99 -7.4 1 2 0 24 381.306 2 ↓
Lo Low (pH 4.5-6) 6.87 12.37 -32.53 2 2 1 26 382.314 2 ↓

Parameters Provided:

ring.id = 18635
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 = 18635 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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