UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4S)-1-ethyl-6-[(1S)-3-methyl-1-(morpholine-4-carbonyl)butyl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyr (4S)-1-ethyl-6-[(1S)-3-methyl-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) 4.71 12.86 -27.85 1 9 0 91 532.641 8 ↓

Analogs

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Popular Name: (4R)-1-ethyl-6-[(1S)-3-methyl-1-(morpholine-4-carbonyl)butyl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyr (4R)-1-ethyl-6-[(1S)-3-methyl-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) 4.71 12.88 -26.21 1 9 0 91 532.641 8 ↓

Analogs

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Popular Name: (4S)-1-ethyl-6-[(1R)-3-methyl-1-(morpholine-4-carbonyl)butyl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyr (4S)-1-ethyl-6-[(1R)-3-methyl-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) 4.71 12.12 -28.2 1 9 0 91 532.641 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-ethyl-6-[(1R)-3-methyl-1-(morpholine-4-carbonyl)butyl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyr (4R)-1-ethyl-6-[(1R)-3-methyl-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) 4.71 12.12 -26.95 1 9 0 91 532.641 8 ↓

Analogs

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Popular Name: (4S)-1-methyl-6-(2-morpholino-2-oxo-ethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidi (4S)-1-methyl-6-(2-morpholino-2-…

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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) 2.69 8.2 -24.79 1 9 0 91 462.506 5 ↓

Analogs

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Popular Name: (4R)-1-methyl-6-(2-morpholino-2-oxo-ethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidi (4R)-1-methyl-6-(2-morpholino-2-…

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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) 2.69 8.27 -23.75 1 9 0 91 462.506 5 ↓

Analogs

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Popular Name: (4S)-1-allyl-6-[(1S)-2-methyl-1-(morpholine-4-carbonyl)propyl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-py (4S)-1-allyl-6-[(1S)-2-methyl-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) 4.45 12.52 -26.04 1 9 0 91 530.625 8 ↓

Analogs

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Popular Name: (4S)-1-allyl-6-[(1R)-2-methyl-1-(morpholine-4-carbonyl)propyl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-py (4S)-1-allyl-6-[(1R)-2-methyl-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) 4.45 12.65 -28.18 1 9 0 91 530.625 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-allyl-6-[(1S)-2-methyl-1-(morpholine-4-carbonyl)propyl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-py (4R)-1-allyl-6-[(1S)-2-methyl-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) 4.45 12.52 -23.91 1 9 0 91 530.625 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-allyl-6-[(1R)-2-methyl-1-(morpholine-4-carbonyl)propyl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-py (4R)-1-allyl-6-[(1R)-2-methyl-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) 4.45 12.66 -26.86 1 9 0 91 530.625 8 ↓

Parameters Provided:

ring.id = 20380
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 = 20380 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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