ID: ALA2403084

Max Phase: Preclinical

Molecular Formula: C27H33N7O

Molecular Weight: 471.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1CCC(Nc2nc(NCc3ccc(-c4ccco4)cc3)c3ncn(C4CCCC4)c3n2)CC1

Standard InChI:  InChI=1S/C27H33N7O/c28-20-11-13-21(14-12-20)31-27-32-25(24-26(33-27)34(17-30-24)22-4-1-2-5-22)29-16-18-7-9-19(10-8-18)23-6-3-15-35-23/h3,6-10,15,17,20-22H,1-2,4-5,11-14,16,28H2,(H2,29,31,32,33)

Standard InChI Key:  GPZDRCFYKXIRRJ-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: 471.61

Molecular Weight (Monoisotopic): 471.2747

AlogP: 5.50

#Rotatable Bonds: 7

Polar Surface Area: 106.82

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.45

CX LogP: 4.24

CX LogD: 1.49

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -0.96

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