UCSF
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Analogs

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Popular Name: 2-[2-(2-cyano-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)anilino]acetic 2-[2-(2-cyano-4,6,7,8-tetrahydro…

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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) -0.74 6.62 -62.32 1 8 -1 114 338.347 4 ↓
Lo Low (pH 4.5-6) -0.74 4.63 -19.82 2 8 0 111 339.355 4 ↓

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Popular Name: 5-(2,4,5-trimethoxybenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic 5-(2,4,5-trimethoxybenzoyl)-4,6,…

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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) 1.11 5.83 -68.27 0 9 -1 106 374.373 5 ↓

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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) 2.71 8.71 -13.91 0 6 0 64 341.411 4 ↓

Analogs

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Popular Name: 5-[(1-{3-nitrophenyl}-1H-pyrrol-2-yl)methylene]-3-methyl-2-thioxo-1,3-thiazolidin-4-one 5-[(1-{3-nitrophenyl}-1H-pyrrol-…

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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) 0.93 4.3 -48.93 3 8 1 92 386.476 5 ↓
Hi High (pH 8-9.5) 0.93 1.84 -16.09 2 8 0 91 385.468 5 ↓

Analogs

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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) 2.02 8.39 -15.62 0 6 0 64 327.384 3 ↓

Parameters Provided:

ring.id = 398181
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 = 398181 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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