ID: ALA2402953

Max Phase: Preclinical

Molecular Formula: C29H36N8

Molecular Weight: 496.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cc1

Standard InChI:  InChI=1S/C29H36N8/c30-21-13-15-22(16-14-21)34-29-35-27(26-28(36-29)37(18-33-26)23-5-1-2-6-23)32-17-19-9-11-20(12-10-19)24-7-3-4-8-25(24)31/h3-4,7-12,18,21-23H,1-2,5-6,13-17,30-31H2,(H2,32,34,35,36)

Standard InChI Key:  MTRJBUWLBZZPJJ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 496.66

Molecular Weight (Monoisotopic): 496.3063

AlogP: 5.48

#Rotatable Bonds: 7

Polar Surface Area: 119.70

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.45

CX LogP: 4.35

CX LogD: 1.60

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: -0.72

References

1. Gucký T, Jorda R, Zatloukal M, Bazgier V, Berka K, Řezníčková E, Béres T, Strnad M, Kryštof V..  (2013)  A novel series of highly potent 2,6,9-trisubstituted purine cyclin-dependent kinase inhibitors.,  56  (15): [PMID:23829517] [10.1021/jm4006884]

Source

Source(1):

• Scientific Literature