UCSF
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Analogs

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Popular Name: (3S)-1-(5-amino-1H-1,2,4-triazole-3-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(5-amino-1H-1,2,4-triazol…

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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) -1.27 3.77 -54.37 3 8 -1 128 238.227 2 ↓

Analogs

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Popular Name: (3R)-1-(5-amino-1H-1,2,4-triazole-3-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(5-amino-1H-1,2,4-triazol…

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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) -1.27 3.91 -58.85 3 8 -1 128 238.227 2 ↓

Analogs

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Popular Name: (3S)-1-(5-amino-1H-1,2,4-triazole-3-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(5-amino-1H-1,2,4-triazol…

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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) -0.94 4.36 -50.56 3 8 -1 128 252.254 3 ↓

Analogs

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Popular Name: (3R)-1-(5-amino-1H-1,2,4-triazole-3-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(5-amino-1H-1,2,4-triazol…

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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) -0.94 4.39 -58.41 3 8 -1 128 252.254 3 ↓

Analogs

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Popular Name: (3S)-1-(5-amino-1H-1,2,4-triazole-3-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(5-amino-1H-1,2,4-triazol…

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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) -0.38 5.12 -50.91 3 8 -1 128 266.281 4 ↓

Analogs

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Popular Name: (3R)-1-(5-amino-1H-1,2,4-triazole-3-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(5-amino-1H-1,2,4-triazol…

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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) -0.38 5.16 -58.78 3 8 -1 128 266.281 4 ↓

Analogs

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Popular Name: (5-amino-1H-1,2,4-triazol-3-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone (5-amino-1H-1,2,4-triazol-3-yl)-…

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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) -1.11 3.87 -47.11 4 7 1 92 225.276 2 ↓
Hi High (pH 8-9.5) -1.11 1.48 -12.61 3 7 0 91 224.268 2 ↓
Hi High (pH 8-9.5) -1.11 3.71 -62.16 3 7 0 91 224.268 2 ↓

Analogs

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Popular Name: (5-amino-1H-1,2,4-triazol-3-yl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (5-amino-1H-1,2,4-triazol-3-yl)-…

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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) -1.11 3.87 -47.12 4 7 1 92 225.276 2 ↓
Hi High (pH 8-9.5) -1.11 1.46 -12.59 3 7 0 91 224.268 2 ↓
Hi High (pH 8-9.5) -1.11 3.71 -62.19 3 7 0 91 224.268 2 ↓

Analogs

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Popular Name: (5-amino-1H-1,2,4-triazol-3-yl)-[(3R)-3-(diethylamino)pyrrolidin-1-yl]methanone (5-amino-1H-1,2,4-triazol-3-yl)-…

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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) -0.36 4.91 -44.75 4 7 1 92 253.33 4 ↓
Hi High (pH 8-9.5) -0.36 4.74 -58.81 3 7 0 91 252.322 4 ↓
Hi High (pH 8-9.5) -0.36 2.73 -12.2 3 7 0 91 252.322 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-1,2,4-triazol-3-yl)-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone (5-amino-1H-1,2,4-triazol-3-yl)-…

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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) -0.36 4.94 -44.75 4 7 1 92 253.33 4 ↓
Hi High (pH 8-9.5) -0.36 4.77 -58.88 3 7 0 91 252.322 4 ↓
Hi High (pH 8-9.5) -0.36 2.82 -12.39 3 7 0 91 252.322 4 ↓

Parameters Provided:

ring.id = 308109
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 = 308109 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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