ID: ALA2403089

Max Phase: Preclinical

Molecular Formula: C25H30N6O2

Molecular Weight: 446.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(O)CNc1nc(NCc2ccc(-c3ccco3)cc2)c2ncn(C3CCCC3)c2n1

Standard InChI:  InChI=1S/C25H30N6O2/c1-25(2,32)15-27-24-29-22(21-23(30-24)31(16-28-21)19-6-3-4-7-19)26-14-17-9-11-18(12-10-17)20-8-5-13-33-20/h5,8-13,16,19,32H,3-4,6-7,14-15H2,1-2H3,(H2,26,27,29,30)

Standard InChI Key:  UEBJEAILSHGBPV-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: 446.56

Molecular Weight (Monoisotopic): 446.2430

AlogP: 5.00

#Rotatable Bonds: 8

Polar Surface Area: 101.03

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.22

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.35

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