ID: ALA2403088

Max Phase: Preclinical

Molecular Formula: C26H33N9

Molecular Weight: 471.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1CCC(Nc2nc(NCc3ccc(-n4cccn4)cc3)c3ncn(C4CCCC4)c3n2)CC1

Standard InChI:  InChI=1S/C26H33N9/c27-19-8-10-20(11-9-19)31-26-32-24(23-25(33-26)34(17-29-23)21-4-1-2-5-21)28-16-18-6-12-22(13-7-18)35-15-3-14-30-35/h3,6-7,12-15,17,19-21H,1-2,4-5,8-11,16,27H2,(H2,28,31,32,33)

Standard InChI Key:  GGQBPDVGMBFDRL-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): 471.2859

AlogP: 4.42

#Rotatable Bonds: 7

Polar Surface Area: 111.50

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.45

CX LogP: 3.62

CX LogD: 0.87

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.51

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