UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8303981
8303981
8303982
8303982

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Popular Name: N-(2-methyl-2-phenyl-propyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide N-(2-methyl-2-phenyl-propyl)-3-(…

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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 8.39 -13.02 1 5 0 59 352.434 6 ↓

Analogs

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Popular Name: N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide N-[(2R)-2-(dimethylamino)-2-(3-m…

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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 7.64 -46.44 2 7 1 72 398.483 8 ↓
Mid Mid (pH 6-8) 2.25 5.11 -14.34 1 7 0 71 397.475 8 ↓

Analogs

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Popular Name: N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide N-[(2S)-2-(dimethylamino)-2-(3-m…

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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 7.65 -48.59 2 7 1 72 398.483 8 ↓
Mid Mid (pH 6-8) 2.25 5.22 -12.74 1 7 0 71 397.475 8 ↓

Analogs

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Popular Name: N-[(2S)-2-dimethylamino-2-(3-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanam N-[(2S)-2-dimethylamino-2-(3-flu…

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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) 2.72 9.57 -55.46 2 6 1 63 400.474 7 ↓
Hi High (pH 8-9.5) 2.72 7.5 -14.55 1 6 0 62 399.466 7 ↓

Analogs

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Popular Name: N-[(2S)-2-dimethylamino-2-(3-fluorophenyl)ethyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanam N-[(2S)-2-dimethylamino-2-(3-flu…

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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) 2.72 9.35 -48.31 2 6 1 63 400.474 7 ↓
Hi High (pH 8-9.5) 2.72 7.25 -13.57 1 6 0 62 399.466 7 ↓

Analogs

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Popular Name: N-[(2R)-2-dimethylamino-2-(3-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanam N-[(2R)-2-dimethylamino-2-(3-flu…

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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) 2.72 9.04 -53.52 2 6 1 63 400.474 7 ↓
Hi High (pH 8-9.5) 2.72 6.68 -12.96 1 6 0 62 399.466 7 ↓

Analogs

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Popular Name: N-[(2R)-2-dimethylamino-2-(3-fluorophenyl)ethyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanam N-[(2R)-2-dimethylamino-2-(3-flu…

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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) 2.72 9.64 -53.84 2 6 1 63 400.474 7 ↓
Hi High (pH 8-9.5) 2.72 7.51 -12.69 1 6 0 62 399.466 7 ↓

Analogs

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Popular Name: N-[(2S)-2-dimethylamino-2-(4-ethylphenyl)ethyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanami N-[(2S)-2-dimethylamino-2-(4-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) 3.50 10.72 -45.01 2 6 1 63 410.538 8 ↓
Hi High (pH 8-9.5) 3.50 8.62 -11.16 1 6 0 62 409.53 8 ↓

Analogs

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Popular Name: N-[(2R)-2-dimethylamino-2-(4-ethylphenyl)ethyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanami N-[(2R)-2-dimethylamino-2-(4-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) 3.50 11.1 -48.9 2 6 1 63 410.538 8 ↓
Hi High (pH 8-9.5) 3.50 8.86 -11.76 1 6 0 62 409.53 8 ↓

Analogs

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Popular Name: N-[(2S)-2-dimethylamino-2-(4-ethylphenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanami N-[(2S)-2-dimethylamino-2-(4-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) 3.50 10.34 -53.31 2 6 1 63 410.538 8 ↓
Hi High (pH 8-9.5) 3.50 7.99 -12.32 1 6 0 62 409.53 8 ↓

Analogs

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Popular Name: N-[(2R)-2-dimethylamino-2-(4-ethylphenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanami N-[(2R)-2-dimethylamino-2-(4-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) 3.50 11.05 -48.97 2 6 1 63 410.538 8 ↓
Hi High (pH 8-9.5) 3.50 8.78 -12.01 1 6 0 62 409.53 8 ↓

Analogs

16532878
16532878

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Popular Name: N-[(2R)-2-diethylamino-2-(3-methoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide N-[(2R)-2-diethylamino-2-(3-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) 3.00 8.98 -48.13 2 7 1 72 426.537 10 ↓

Analogs

16532878
16532878

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Popular Name: N-[(2S)-2-diethylamino-2-(3-methoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide N-[(2S)-2-diethylamino-2-(3-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) 3.00 9.1 -49.33 2 7 1 72 426.537 10 ↓

Analogs

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Popular Name: N-[(2R)-2-diethylamino-2-(3-methoxyphenyl)ethyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanam N-[(2R)-2-diethylamino-2-(3-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) 3.37 9.98 -45.49 2 7 1 72 440.564 10 ↓

Analogs

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Popular Name: N-[(2S)-2-diethylamino-2-(3-methoxyphenyl)ethyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanam N-[(2S)-2-diethylamino-2-(3-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) 3.37 9.94 -43.87 2 7 1 72 440.564 10 ↓

Analogs

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Popular Name: N-[(2R)-2-diethylamino-2-(3-methoxyphenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanam N-[(2R)-2-diethylamino-2-(3-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) 3.37 9.83 -47.91 2 7 1 72 440.564 10 ↓

Analogs

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Popular Name: N-[(2S)-2-diethylamino-2-(3-methoxyphenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanam N-[(2S)-2-diethylamino-2-(3-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) 3.37 9.79 -49.2 2 7 1 72 440.564 10 ↓

Analogs

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Popular Name: N-[(2R)-2-(diethylamino)-2-phenyl-ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide N-[(2R)-2-(diethylamino)-2-pheny…

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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) 2.97 9.59 -44.5 2 6 1 63 396.511 9 ↓
Hi High (pH 8-9.5) 2.97 7.97 -11.11 1 6 0 62 395.503 9 ↓

Analogs

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Popular Name: N-[(2S)-2-(diethylamino)-2-phenyl-ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide N-[(2S)-2-(diethylamino)-2-pheny…

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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) 2.97 9.03 -46.93 2 6 1 63 396.511 9 ↓
Hi High (pH 8-9.5) 2.97 7.28 -11.15 1 6 0 62 395.503 9 ↓

Analogs

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Popular Name: N-[2-(2,4-dimethylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide N-[2-(2,4-dimethylphenyl)ethyl]-…

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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) 3.24 8.36 -13.47 1 5 0 59 352.434 6 ↓

Parameters Provided:

ring.id = 12389
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 = 12389 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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