UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41507606
41507606
41509896
41509896
41509900
41509900
41510700
41510700
41510704
41510704

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Popular Name: (2S)-6-(4-butylphenyl)-3,6-dioxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexaneni (2S)-6-(4-butylphenyl)-3,6-dioxo…

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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) 3.23 13.61 -21.34 0 6 0 89 392.503 9 ↓

Analogs

41507606
41507606
41509896
41509896
41509900
41509900
41510700
41510700
41510704
41510704

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-(4-butylphenyl)-3,6-dioxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexaneni (2R)-6-(4-butylphenyl)-3,6-dioxo…

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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) 3.23 13.59 -21.1 0 6 0 89 392.503 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-(2,4-difluorophenyl)-3,6-dioxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hex (2S)-6-(2,4-difluorophenyl)-3,6-…

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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) 1.62 10.75 -23.51 0 6 0 89 372.375 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-(2,4-difluorophenyl)-3,6-dioxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hex (2R)-6-(2,4-difluorophenyl)-3,6-…

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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) 1.62 10.73 -23.31 0 6 0 89 372.375 6 ↓

Analogs

41509828
41509828

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Popular Name: (2S)-6-(4-ethoxyphenyl)-3,6-dioxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanen (2S)-6-(4-ethoxyphenyl)-3,6-diox…

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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) 1.80 10.85 -22.45 0 7 0 98 380.448 8 ↓

Analogs

41509823
41509823

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Popular Name: (2R)-6-(4-ethoxyphenyl)-3,6-dioxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanen (2R)-6-(4-ethoxyphenyl)-3,6-diox…

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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) 1.80 10.83 -22.2 0 7 0 98 380.448 8 ↓

Analogs

41509900
41509900
41510700
41510700
41510704
41510704
54727733
54727733
54727735
54727735

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Popular Name: (2S)-3,6-dioxo-6-(p-tolyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile (2S)-3,6-dioxo-6-(p-tolyl)-2-(6,…

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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) 1.82 11.28 -21.66 0 6 0 89 350.422 6 ↓

Analogs

41510700
41510700
41510704
41510704
54727733
54727733
54727735
54727735
64102074
64102074

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3,6-dioxo-6-(p-tolyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile (2R)-3,6-dioxo-6-(p-tolyl)-2-(6,…

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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) 1.82 11.27 -21.42 0 6 0 89 350.422 6 ↓

Analogs

41510704
41510704
54727733
54727733
54727735
54727735
64102074
64102074
69345631
69345631

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Popular Name: (2S)-6-(4-ethylphenyl)-3,6-dioxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexaneni (2S)-6-(4-ethylphenyl)-3,6-dioxo…

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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) 2.28 12.05 -21.44 0 6 0 89 364.449 7 ↓

Analogs

54727733
54727733
54727735
54727735
64102074
64102074
69345631
69345631
41509896
41509896

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-(4-ethylphenyl)-3,6-dioxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexaneni (2R)-6-(4-ethylphenyl)-3,6-dioxo…

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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) 2.28 12.03 -21.22 0 6 0 89 364.449 7 ↓

Parameters Provided:

ring.id = 150604
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 = 150604 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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