ID: ALA2402952

Max Phase: Preclinical

Molecular Formula: C29H35N7

Molecular Weight: 481.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C4CCCC4)c3n2)CC1

Standard InChI:  InChI=1S/C29H35N7/c30-23-14-16-24(17-15-23)33-29-34-27(26-28(35-29)36(19-32-26)25-8-4-5-9-25)31-18-20-10-12-22(13-11-20)21-6-2-1-3-7-21/h1-3,6-7,10-13,19,23-25H,4-5,8-9,14-18,30H2,(H2,31,33,34,35)

Standard InChI Key:  DMMKWSKGQPTHGZ-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: 481.65

Molecular Weight (Monoisotopic): 481.2954

AlogP: 5.90

#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: 5.18

CX LogD: 2.43

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -0.77

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