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Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoi (2S)-2-(cyclopropylamino)-4-(6,7…

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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) -0.23 8.97 -35.25 2 6 0 87 310.423 7 ↓
Hi High (pH 8-9.5) -0.23 8.09 -48.97 1 6 -1 83 309.415 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoi (2R)-2-(cyclopropylamino)-4-(6,7…

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Activity (Go SEA)

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) -0.23 9.09 -36.22 2 6 0 87 310.423 7 ↓
Hi High (pH 8-9.5) -0.23 8.06 -52.18 1 6 -1 83 309.415 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanam (2S)-2-(cyclopropylamino)-4-(6,7…

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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 5.15 -43.05 4 6 1 90 310.447 7 ↓
Hi High (pH 8-9.5) 1.27 4.22 -14.51 3 6 0 86 309.439 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanam (2R)-2-(cyclopropylamino)-4-(6,7…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 5.16 -42.53 4 6 1 90 310.447 7 ↓
Hi High (pH 8-9.5) 1.27 4.15 -15.84 3 6 0 86 309.439 7 ↓

Parameters Provided:

ring.id = 145370
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 = 145370 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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