ID: ALA2402954

Max Phase: Preclinical

Molecular Formula: C30H37N7O

Molecular Weight: 511.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cc1

Standard InChI:  InChI=1S/C30H37N7O/c1-38-26-9-5-4-8-25(26)21-12-10-20(11-13-21)18-32-28-27-29(37(19-33-27)24-6-2-3-7-24)36-30(35-28)34-23-16-14-22(31)15-17-23/h4-5,8-13,19,22-24H,2-3,6-7,14-18,31H2,1H3,(H2,32,34,35,36)

Standard InChI Key:  XPLJJOBNMXZUQR-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: 511.67

Molecular Weight (Monoisotopic): 511.3060

AlogP: 5.91

#Rotatable Bonds: 8

Polar Surface Area: 102.91

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.45

CX LogP: 5.02

CX LogD: 2.28

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.27

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