UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(3-aminophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-acetamide 2-(3-aminophenyl)-N-(6,7-dihydro…

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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) -0.04 6.82 -14.01 2 6 0 77 285.351 4 ↓

Analogs

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Popular Name: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(4-isobutylphenyl)acetamide N-(6,7-dihydro-5H-pyrrolo[2,1-c]…

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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) 1.97 9.49 -15.75 1 5 0 60 312.417 6 ↓

Analogs

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Popular Name: N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(2,4-dimethoxyphenyl)acetamide N-[(1S)-1-(6,7-dihydro-5H-pyrrol…

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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) 1.26 6.16 -16.35 1 7 0 78 330.388 6 ↓

Analogs

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Popular Name: N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(2,4-dimethoxyphenyl)acetamide N-[(1R)-1-(6,7-dihydro-5H-pyrrol…

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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) 1.26 6.14 -16.37 1 7 0 78 330.388 6 ↓

Analogs

37004891
37004891
37004892
37004892
30997784
30997784

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Popular Name: 2-(4-aminophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-acetamide 2-(4-aminophenyl)-N-(6,7-dihydro…

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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) -0.01 6.83 -13.92 2 6 0 77 285.351 4 ↓

Analogs

37004901
37004901
37004902
37004902
37004903
37004903

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Popular Name: (2R)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-2-phenyl-acetamide (2R)-2-amino-N-(6,7-dihydro-5H-p…

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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) -1.78 5.66 -12.66 2 6 0 77 285.351 4 ↓
Mid Mid (pH 6-8) -1.78 6 -51.42 3 6 1 79 286.359 4 ↓

Analogs

37004901
37004901
37004902
37004902
37004903
37004903

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Popular Name: (2S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-2-phenyl-acetamide (2S)-2-amino-N-(6,7-dihydro-5H-p…

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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) -1.78 5.66 -12.59 2 6 0 77 285.351 4 ↓
Mid Mid (pH 6-8) -1.78 5.99 -53 3 6 1 79 286.359 4 ↓

Analogs

37001526
37001526
37001527
37001527
37001528
37001528
37001529
37001529

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Popular Name: (2R)-2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-2-phenyl-acetamide (2R)-2-chloro-N-(6,7-dihydro-5H-…

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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) 1.29 9.35 -13.3 0 5 0 51 304.781 4 ↓

Analogs

37001526
37001526
37001527
37001527
37001528
37001528
37001529
37001529

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-2-phenyl-acetamide (2S)-2-chloro-N-(6,7-dihydro-5H-…

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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) 1.29 9.34 -12.48 0 5 0 51 304.781 4 ↓

Parameters Provided:

ring.id = 36111
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 = 36111 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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