UCSF
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Analogs

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Popular Name: 6-[(S)-amino-(5-chloro-2-thienyl)methyl]-4H-1,4-benzoxazin-3-one 6-[(S)-amino-(5-chloro-2-thienyl…

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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) 2.62 3.21 -57.19 4 4 1 66 295.771 2 ↓
Mid Mid (pH 6-8) 2.62 2.88 -7.96 3 4 0 64 294.763 2 ↓

Analogs

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Popular Name: 6-[(R)-amino-(5-chloro-2-thienyl)methyl]-4H-1,4-benzoxazin-3-one 6-[(R)-amino-(5-chloro-2-thienyl…

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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) 2.62 3.21 -57.61 4 4 1 66 295.771 2 ↓
Mid Mid (pH 6-8) 2.62 2.88 -7.78 3 4 0 64 294.763 2 ↓

Analogs

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Popular Name: 6-[(S)-(5-chloro-2-thienyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one 6-[(S)-(5-chloro-2-thienyl)-(met…

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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) 3.00 4.94 -50.48 3 4 1 55 309.798 3 ↓
Hi High (pH 8-9.5) 3.00 3.76 -7.31 2 4 0 50 308.79 3 ↓

Analogs

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Popular Name: 6-[(R)-(5-chloro-2-thienyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one 6-[(R)-(5-chloro-2-thienyl)-(met…

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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) 3.00 5.03 -51.23 3 4 1 55 309.798 3 ↓
Hi High (pH 8-9.5) 3.00 3.81 -7.01 2 4 0 50 308.79 3 ↓

Analogs

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Popular Name: 6-[(S)-(5-chloro-2-thienyl)-(ethylamino)methyl]-4H-1,4-benzoxazin-3-one 6-[(S)-(5-chloro-2-thienyl)-(eth…

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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) 3.38 5.77 -48.71 3 4 1 55 323.825 4 ↓
Hi High (pH 8-9.5) 3.38 4.68 -7.14 2 4 0 50 322.817 4 ↓

Analogs

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Popular Name: 6-[(R)-(5-chloro-2-thienyl)-(ethylamino)methyl]-4H-1,4-benzoxazin-3-one 6-[(R)-(5-chloro-2-thienyl)-(eth…

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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) 3.38 5.88 -49.43 3 4 1 55 323.825 4 ↓
Hi High (pH 8-9.5) 3.38 4.76 -6.88 2 4 0 50 322.817 4 ↓

Analogs

35501678
35501678

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Popular Name: 6-[(R)-methylamino-(3-methyl-2-thienyl)methyl]-4H-1,4-benzoxazin-3-one 6-[(R)-methylamino-(3-methyl-2-t…

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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) 2.58 4.98 -46.8 3 4 1 55 289.38 3 ↓
Hi High (pH 8-9.5) 2.58 3.67 -7.45 2 4 0 50 288.372 3 ↓

Analogs

35501677
35501677

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Popular Name: 6-[(S)-methylamino-(3-methyl-2-thienyl)methyl]-4H-1,4-benzoxazin-3-one 6-[(S)-methylamino-(3-methyl-2-t…

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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) 2.58 4.84 -46.27 3 4 1 55 289.38 3 ↓
Hi High (pH 8-9.5) 2.58 3.72 -6.9 2 4 0 50 288.372 3 ↓

Analogs

35501680
35501680
43639879
43639879
43639880
43639880

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Popular Name: 6-[(R)-methylamino-(5-methyl-2-thienyl)methyl]-4H-1,4-benzoxazin-3-one 6-[(R)-methylamino-(5-methyl-2-t…

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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) 2.42 5.24 -47.17 3 4 1 55 289.38 3 ↓
Hi High (pH 8-9.5) 2.42 3.96 -7.55 2 4 0 50 288.372 3 ↓

Analogs

43639879
43639879
43639880
43639880
35501679
35501679

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Popular Name: 6-[(S)-methylamino-(5-methyl-2-thienyl)methyl]-4H-1,4-benzoxazin-3-one 6-[(S)-methylamino-(5-methyl-2-t…

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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) 2.42 5.16 -46.41 3 4 1 55 289.38 3 ↓
Hi High (pH 8-9.5) 2.42 4.02 -6.88 2 4 0 50 288.372 3 ↓

Analogs

35501688
35501688

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Popular Name: 6-[(S)-(5-bromo-2-thienyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one 6-[(S)-(5-bromo-2-thienyl)-(meth…

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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) 3.13 5.05 -50.57 3 4 1 55 354.249 3 ↓
Hi High (pH 8-9.5) 3.13 3.87 -7.3 2 4 0 50 353.241 3 ↓

Analogs

35501687
35501687

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Popular Name: 6-[(R)-(5-bromo-2-thienyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one 6-[(R)-(5-bromo-2-thienyl)-(meth…

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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) 3.13 5.13 -51.31 3 4 1 55 354.249 3 ↓
Hi High (pH 8-9.5) 3.13 3.91 -7.09 2 4 0 50 353.241 3 ↓

Analogs

35501692
35501692

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Popular Name: 6-[(S)-methylamino(2-thienyl)methyl]-4H-1,4-benzoxazin-3-one 6-[(S)-methylamino(2-thienyl)met…

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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) 2.20 4.32 -46.63 3 4 1 55 275.353 3 ↓
Hi High (pH 8-9.5) 2.20 3.12 -7.13 2 4 0 50 274.345 3 ↓

Analogs

35501691
35501691

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Popular Name: 6-[(R)-methylamino(2-thienyl)methyl]-4H-1,4-benzoxazin-3-one 6-[(R)-methylamino(2-thienyl)met…

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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) 2.20 4.41 -47.39 3 4 1 55 275.353 3 ↓
Hi High (pH 8-9.5) 2.20 3.18 -6.86 2 4 0 50 274.345 3 ↓

Parameters Provided:

ring.id = 18200
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 = 18200 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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