UCSF
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Analogs

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Popular Name: (1S)-N-(1H-imidazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamin (1S)-N-(1H-imidazol-5-ylmethyl)-…

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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) 0.50 6.43 -42.29 3 6 1 76 261.353 4 ↓
Hi High (pH 8-9.5) 0.50 5.16 -15.21 2 6 0 71 260.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(1H-imidazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamin (1R)-N-(1H-imidazol-5-ylmethyl)-…

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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) 0.50 6.43 -44.28 3 6 1 76 261.353 4 ↓
Hi High (pH 8-9.5) 0.50 5.27 -15.73 2 6 0 71 260.345 4 ↓

Analogs

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Popular Name: (1S)-N-[(2-methyl-1H-imidazol-4-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-y (1S)-N-[(2-methyl-1H-imidazol-4-…

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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) 0.59 6.28 -42.35 3 6 1 76 275.38 4 ↓
Hi High (pH 8-9.5) 0.59 5.12 -16.76 2 6 0 71 274.372 4 ↓
Lo Low (pH 4.5-6) 0.59 6.71 -108.19 4 6 2 77 276.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(2-methyl-1H-imidazol-4-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-y (1R)-N-[(2-methyl-1H-imidazol-4-…

Find On: PubMed — Wikipedia — Google

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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) 0.59 6.28 -44.39 3 6 1 76 275.38 4 ↓
Hi High (pH 8-9.5) 0.59 5.02 -16.47 2 6 0 71 274.372 4 ↓
Lo Low (pH 4.5-6) 0.59 6.73 -108.14 4 6 2 77 276.388 4 ↓

Parameters Provided:

ring.id = 152781
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 = 152781 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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