1-hydroxy-3-(4-methylpentyl)-7-phenethyl-1H-purine-2,6(3H,7H)-dione

ID: ALA3616520

Chembl Id: CHEMBL3616520

PubChem CID: 122189514

Max Phase: Preclinical

Molecular Formula: C19H24N4O3

Molecular Weight: 356.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCCn1c(=O)n(O)c(=O)c2c1ncn2CCc1ccccc1

Standard InChI:  InChI=1S/C19H24N4O3/c1-14(2)7-6-11-22-17-16(18(24)23(26)19(22)25)21(13-20-17)12-10-15-8-4-3-5-9-15/h3-5,8-9,13-14,26H,6-7,10-12H2,1-2H3

Standard InChI Key:  WCSKFJQTKVFPMJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3616520

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 356.43

Molecular Weight (Monoisotopic): 356.1848

AlogP: 2.28

#Rotatable Bonds: 7

Polar Surface Area: 82.05

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.20

CX Basic pKa: ┄

CX LogP: 3.30

CX LogD: 1.32

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -0.71

References

1. Jadhav GP, Kaur I, Maryati M, Airhihen B, Fischer PM, Winkler GS..  (2015)  Discovery, synthesis and biochemical profiling of purine-2,6-dione derivatives as inhibitors of the human poly(A)-selective ribonuclease Caf1.,  25  (19): [PMID:26299350] [10.1016/j.bmcl.2015.07.095]

Source

Source(1):

• Scientific Literature