UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(2R)-2-cyclopropyl-2-(methylamino)ethyl]-1,4-benzoxazin-3-one 4-[(2R)-2-cyclopropyl-2-(methyla…

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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) 1.87 5.59 -34.11 2 4 1 46 247.318 4 ↓

Analogs

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Popular Name: 4-[(2S)-2-cyclopropyl-2-(methylamino)ethyl]-1,4-benzoxazin-3-one 4-[(2S)-2-cyclopropyl-2-(methyla…

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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) 1.87 6.09 -38.46 2 4 1 46 247.318 4 ↓

Analogs

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Popular Name: 4-[(2R)-2-cyclopropyl-2-(ethylamino)ethyl]-1,4-benzoxazin-3-one 4-[(2R)-2-cyclopropyl-2-(ethylam…

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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) 2.25 6.41 -33.21 2 4 1 46 261.345 5 ↓

Analogs

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Popular Name: 4-[(2S)-2-cyclopropyl-2-(ethylamino)ethyl]-1,4-benzoxazin-3-one 4-[(2S)-2-cyclopropyl-2-(ethylam…

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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) 2.25 6.85 -36.5 2 4 1 46 261.345 5 ↓

Analogs

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

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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) 0.96 4.21 -39.8 3 4 1 57 233.291 3 ↓
Hi High (pH 8-9.5) 0.96 3.88 -7 2 4 0 56 232.283 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.96 4.55 -34.08 3 4 1 57 233.291 3 ↓
Hi High (pH 8-9.5) 0.96 4.21 -6.3 2 4 0 56 232.283 3 ↓

Analogs

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Popular Name: 4-[(2R)-2-cyclopropyl-2-(propylamino)ethyl]-1,4-benzoxazin-3-one 4-[(2R)-2-cyclopropyl-2-(propyla…

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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) 2.75 7.4 -33.18 2 4 1 46 275.372 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-cyclopropyl-2-(propylamino)ethyl]-1,4-benzoxazin-3-one 4-[(2S)-2-cyclopropyl-2-(propyla…

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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) 2.75 7.63 -30.18 2 4 1 46 275.372 6 ↓

Analogs

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Popular Name: 4-[(2R)-2-cyclopropyl-2-hydroxy-ethyl]-1,4-benzoxazin-3-one 4-[(2R)-2-cyclopropyl-2-hydroxy-…

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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) 1.46 3.49 -9.51 1 4 0 50 233.267 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-cyclopropyl-2-hydroxy-ethyl]-1,4-benzoxazin-3-one 4-[(2S)-2-cyclopropyl-2-hydroxy-…

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) 1.46 4.26 -7.96 1 4 0 50 233.267 3 ↓

Parameters Provided:

ring.id = 269941
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 = 269941 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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