ID: ALA2403087

Max Phase: Preclinical

Molecular Formula: C27H33N7S

Molecular Weight: 487.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1CCC(Nc2nc(NCc3ccc(-c4ccsc4)cc3)c3ncn(C4CCCC4)c3n2)CC1

Standard InChI:  InChI=1S/C27H33N7S/c28-21-9-11-22(12-10-21)31-27-32-25(24-26(33-27)34(17-30-24)23-3-1-2-4-23)29-15-18-5-7-19(8-6-18)20-13-14-35-16-20/h5-8,13-14,16-17,21-23H,1-4,9-12,15,28H2,(H2,29,31,32,33)

Standard InChI Key:  OCUPTHMXPAFSDZ-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: 487.68

Molecular Weight (Monoisotopic): 487.2518

AlogP: 5.96

#Rotatable Bonds: 7

Polar Surface Area: 93.68

Molecular Species: BASE

HBA: 8

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: 4.96

CX LogD: 2.21

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.25

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