UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

684684
684684

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Popular Name: 1-[(6S)-6-(6-chloro-1,3-benzodioxol-5-yl)-3-(ethylthio)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7 1-[(6S)-6-(6-chloro-1,3-benzodio…

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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) 4.91 8.32 -12.43 0 8 0 87 484.965 5 ↓

Analogs

684684
684684

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Popular Name: 1-[(6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-3-(ethylthio)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7 1-[(6R)-6-(6-chloro-1,3-benzodio…

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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) 4.91 8.33 -12.46 0 8 0 87 484.965 5 ↓

Analogs

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Popular Name: (6R)-3-(amylthio)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (6R)-3-(amylthio)-6-(1,3-benzodi…

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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) 5.54 -4.1 -11.6 1 7 0 78 422.51 6 ↓

Analogs

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Popular Name: (6S)-3-(amylthio)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (6S)-3-(amylthio)-6-(1,3-benzodi…

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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) 5.54 -4.1 -8.98 1 7 0 78 422.51 6 ↓

Analogs

2977752
2977752
2977753
2977753

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Popular Name: 7-acetyl-6-{6-nitro-1,3-benzodioxol-5-yl}-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-{6-nitro-1,3-benzodio…

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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) 3.97 -1.1 -20.36 0 11 0 132 481.49 5 ↓

Analogs

2977752
2977752
2977753
2977753

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Popular Name: 7-acetyl-6-{6-nitro-1,3-benzodioxol-5-yl}-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-{6-nitro-1,3-benzodio…

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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) 3.97 -1.06 -20.2 0 11 0 132 481.49 5 ↓

Analogs

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Popular Name: 7-acetyl-6-(1,3-benzodioxol-5-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl propyl sulfide 7-acetyl-6-(1,3-benzodioxol-5-yl…

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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) 4.08 -1.68 -13.06 0 8 0 86 436.493 4 ↓

Analogs

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Popular Name: 7-acetyl-6-(1,3-benzodioxol-5-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl propyl sulfide 7-acetyl-6-(1,3-benzodioxol-5-yl…

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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) 4.08 -1.76 -12.41 0 8 0 86 436.493 4 ↓

Analogs

8452744
8452744
8452745
8452745

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Popular Name: (6R)-6-(1,3-benzodioxol-5-yl)-10-bromo-3-(propylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxa (6R)-6-(1,3-benzodioxol-5-yl)-10…

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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) 5.26 -5.1 -11.78 1 7 0 78 473.352 4 ↓

Analogs

8452744
8452744
8452745
8452745

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Popular Name: (6S)-6-(1,3-benzodioxol-5-yl)-10-bromo-3-(propylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxa (6S)-6-(1,3-benzodioxol-5-yl)-10…

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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) 5.26 -5.07 -8.91 1 7 0 78 473.352 4 ↓

Analogs

8397126
8397126
8397128
8397128
683372
683372

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Popular Name: 7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-(6-bromo-1,3-benzodio…

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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) 4.82 -2.93 -12.44 0 8 0 86 515.389 4 ↓

Analogs

8397126
8397126
8397128
8397128
683372
683372

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-(6-bromo-1,3-benzodio…

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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) 4.82 -2.89 -12.99 0 8 0 86 515.389 4 ↓

Parameters Provided:

ring.id = 223071
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 = 223071 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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