UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 7-amino-6-[[(1S)-2-cyclopropyl-1-methyl-ethyl]amino]-4H-1,4-benzoxazin-3-one 7-amino-6-[[(1S)-2-cyclopropyl-1…

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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) 2.37 2.52 -7.11 4 5 0 76 261.325 4 ↓
Lo Low (pH 4.5-6) 2.37 2.4 -50.23 5 5 1 78 262.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-6-[[(1R)-2-cyclopropyl-1-methyl-ethyl]amino]-4H-1,4-benzoxazin-3-one 7-amino-6-[[(1R)-2-cyclopropyl-1…

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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) 2.37 2.6 -7.11 4 5 0 76 261.325 4 ↓
Lo Low (pH 4.5-6) 2.37 2.48 -50.82 5 5 1 78 262.333 4 ↓

Analogs

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Popular Name: 6-[[(1S)-2-cyclopropyl-1-methyl-ethyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one 6-[[(1S)-2-cyclopropyl-1-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) 2.85 5.35 -8.76 2 7 0 96 291.307 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R)-2-cyclopropyl-1-methyl-ethyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one 6-[[(1R)-2-cyclopropyl-1-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) 2.85 5.45 -8.57 2 7 0 96 291.307 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-6-[[(1S)-1-(cyclopropylmethyl)propyl]amino]-4H-1,4-benzoxazin-3-one 7-amino-6-[[(1S)-1-(cyclopropylm…

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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) 2.90 2.87 -7.05 4 5 0 76 275.352 5 ↓
Lo Low (pH 4.5-6) 2.90 2.75 -50.53 5 5 1 78 276.36 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-6-[[(1R)-1-(cyclopropylmethyl)propyl]amino]-4H-1,4-benzoxazin-3-one 7-amino-6-[[(1R)-1-(cyclopropylm…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.90 3.54 -7.1 4 5 0 76 275.352 5 ↓
Lo Low (pH 4.5-6) 2.90 3.43 -51.26 5 5 1 78 276.36 5 ↓

Parameters Provided:

ring.id = 521994
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 = 521994 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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