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

ID: ALA3616523

Chembl Id: CHEMBL3616523

PubChem CID: 122189517

Max Phase: Preclinical

Molecular Formula: C25H36N4O3

Molecular Weight: 440.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCn1c(=O)n(O)c(=O)c2c1ncn2CCc1ccccc1

Standard InChI:  InChI=1S/C25H36N4O3/c1-2-3-4-5-6-7-8-9-10-14-18-28-23-22(24(30)29(32)25(28)31)27(20-26-23)19-17-21-15-12-11-13-16-21/h11-13,15-16,20,32H,2-10,14,17-19H2,1H3

Standard InChI Key:  ZUWQRQPOYBDHOI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3616523

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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: 440.59

Molecular Weight (Monoisotopic): 440.2787

AlogP: 4.76

#Rotatable Bonds: 14

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: 6.12

CX LogD: 4.14

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -0.62

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