UCSF
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-chloro-pyrimidin-2-amine 4-[(8aR)-3,4,6,7,8,8a-hexahydro-…

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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) 1.34 6.9 -39.17 3 5 1 59 254.745 1 ↓
Hi High (pH 8-9.5) 1.34 4.76 -5.1 2 5 0 58 253.737 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methyl-pyrimidin-2-amine 4-[(8aR)-3,4,6,7,8,8a-hexahydro-…

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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) 0.76 7.08 -38.11 3 5 1 59 234.327 1 ↓
Hi High (pH 8-9.5) 0.76 4.94 -6.51 2 5 0 58 233.319 1 ↓
Mid Mid (pH 6-8) 0.76 7.53 -78.76 4 5 2 61 235.335 1 ↓

Parameters Provided:

ring.id = 550795
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 = 550795 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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