ID: ALA2403083

Max Phase: Preclinical

Molecular Formula: C29H34FN7

Molecular Weight: 499.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1CCC(Nc2nc(NCc3ccc(-c4cccc(F)c4)cc3)c3ncn(C4CCCC4)c3n2)CC1

Standard InChI:  InChI=1S/C29H34FN7/c30-22-5-3-4-21(16-22)20-10-8-19(9-11-20)17-32-27-26-28(37(18-33-26)25-6-1-2-7-25)36-29(35-27)34-24-14-12-23(31)13-15-24/h3-5,8-11,16,18,23-25H,1-2,6-7,12-15,17,31H2,(H2,32,34,35,36)

Standard InChI Key:  FGRGIHMOYXKHQO-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: 499.64

Molecular Weight (Monoisotopic): 499.2860

AlogP: 6.04

#Rotatable Bonds: 7

Polar Surface Area: 93.68

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.45

CX LogP: 5.32

CX LogD: 2.58

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.02

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