UCSF
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Analogs

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Popular Name: 2-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[2-(cyclohexylamino)-2-oxo- 2-[(6aR)-6,6a,7,8,9,11-hexahydro…

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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) 1.99 7.59 -38.82 3 7 1 83 399.515 4 ↓
Hi High (pH 8-9.5) 1.99 5.5 -10.45 2 7 0 82 398.507 4 ↓

Analogs

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Popular Name: 2-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[2-(cyclohexylamino)-2-oxo- 2-[(6aS)-6,6a,7,8,9,11-hexahydro…

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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) 1.99 7.56 -38.89 3 7 1 83 399.515 4 ↓
Hi High (pH 8-9.5) 1.99 5.39 -10.45 2 7 0 82 398.507 4 ↓

Analogs

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Popular Name: 2-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(1H-indol-2-ylmethyl)-2-oxo 2-[(6aS)-6,6a,7,8,9,11-hexahydro…

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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) 2.33 9.32 -37.71 3 6 1 70 389.479 3 ↓
Hi High (pH 8-9.5) 2.33 7.25 -8 2 6 0 68 388.471 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(1H-indol-2-ylmethyl)-2-oxo 2-[(6aR)-6,6a,7,8,9,11-hexahydro…

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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) 2.33 9.31 -37.6 3 6 1 70 389.479 3 ↓
Hi High (pH 8-9.5) 2.33 7.15 -8 2 6 0 68 388.471 3 ↓

Analogs

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Popular Name: 2-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-methoxypentyl)-2-oxo-ace 2-[(6aS)-6,6a,7,8,9,11-hexahydro…

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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) 1.50 7.77 -36.23 2 6 1 63 360.478 7 ↓
Hi High (pH 8-9.5) 1.50 5.7 -7.5 1 6 0 62 359.47 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-methoxypentyl)-2-oxo-ace 2-[(6aR)-6,6a,7,8,9,11-hexahydro…

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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) 1.50 7.76 -36.48 2 6 1 63 360.478 7 ↓
Hi High (pH 8-9.5) 1.50 5.6 -7.49 1 6 0 62 359.47 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(4-pyrrol-1-yl-1-piperidyl) 1-[(6aR)-6,6a,7,8,9,11-hexahydro…

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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) 1.72 12.05 -37.28 1 6 1 50 393.511 2 ↓
Hi High (pH 8-9.5) 1.72 9.95 -7.21 0 6 0 49 392.503 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(4-pyrrol-1-yl-1-piperidyl) 1-[(6aS)-6,6a,7,8,9,11-hexahydro…

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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) 1.72 12.02 -37.49 1 6 1 50 393.511 2 ↓
Hi High (pH 8-9.5) 1.72 9.86 -7.39 0 6 0 49 392.503 2 ↓

Analogs

3966301
3966301
3966302
3966302
13860003
13860003
13860004
13860004
14141551
14141551

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Popular Name: 2-phenyl-N-(4-BLAHylcarbonylphenyl)-benzamide 2-phenyl-N-(4-BLAHylcarbonylphen…

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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) 5.72 1.12 -47.76 2 5 1 53 488.611 4 ↓

Parameters Provided:

ring.id = 172257
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 = 172257 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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