UCSF
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Analogs

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Popular Name: 2-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-1-methyl-ethyl]-6 2-[1-[(13-cyclohexyl-6,7-dihydro…

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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) 6.68 15.82 -58.83 2 8 -1 112 575.689 5 ↓
Lo Low (pH 4.5-6) 6.68 16.27 -57.52 3 8 0 113 576.697 5 ↓

Analogs

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Popular Name: 13-cyclohexyl-N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]-1-methyl-ethyl]-3-methoxy-6,7-dihydroind 13-cyclohexyl-N-[1-[6-(hydroxyme…

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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) 6.10 11.26 -15.64 3 8 0 101 578.713 6 ↓
Lo Low (pH 4.5-6) 6.10 11.7 -39.41 4 8 1 103 579.721 6 ↓

Analogs

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Popular Name: 13-cyclohexyl-N-[1-methyl-1-(1-methylbenzimidazol-2-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxaze 13-cyclohexyl-N-[1-methyl-1-(1-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) 6.83 16.41 -14.08 1 6 0 61 532.688 4 ↓
Lo Low (pH 4.5-6) 6.83 16.82 -33.72 2 6 1 62 533.696 4 ↓

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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) 6.94 14.57 -16.91 2 9 0 107 606.723 7 ↓
Lo Low (pH 4.5-6) 6.94 15 -44.54 3 9 1 109 607.731 7 ↓

Analogs

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Popular Name: 3-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-1-me 3-[2-[1-[(13-cyclohexyl-3-methox…

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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) 6.71 16.07 -52.43 2 9 -1 121 619.742 8 ↓
Lo Low (pH 4.5-6) 6.71 14.09 -16.93 3 9 0 118 620.75 8 ↓
Lo Low (pH 4.5-6) 6.71 16.53 -64.16 3 9 0 123 620.75 8 ↓

Analogs

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Popular Name: 2-[2-[[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]methyl]benzimidaz 2-[2-[[(13-cyclohexyl-6,7-dihydr…

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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) 5.07 16 -56.02 1 8 -1 101 547.635 6 ↓
Mid Mid (pH 6-8) 5.07 16.44 -39.84 2 8 0 102 548.643 6 ↓

Parameters Provided:

ring.id = 196395
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 = 196395 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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