ID: ALA2403093

Max Phase: Preclinical

Molecular Formula: C28H33FN8

Molecular Weight: 500.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1CCC(Nc2nc(NCc3ccc(-c4cccc(F)c4)nc3)c3ncn(C4CCCC4)c3n2)CC1

Standard InChI:  InChI=1S/C28H33FN8/c29-20-5-3-4-19(14-20)24-13-8-18(15-31-24)16-32-26-25-27(37(17-33-25)23-6-1-2-7-23)36-28(35-26)34-22-11-9-21(30)10-12-22/h3-5,8,13-15,17,21-23H,1-2,6-7,9-12,16,30H2,(H2,32,34,35,36)

Standard InChI Key:  AINDQZQBSRTGQF-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: 500.63

Molecular Weight (Monoisotopic): 500.2812

AlogP: 5.44

#Rotatable Bonds: 7

Polar Surface Area: 106.57

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: 4.49

CX LogD: 1.74

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -1.22

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