ID: ALA2403097

Max Phase: Preclinical

Molecular Formula: C26H32N8S

Molecular Weight: 488.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1CCC(Nc2nc(NCc3ccc(-c4ccsc4)nc3)c3ncn(C4CCCC4)c3n2)CC1

Standard InChI:  InChI=1S/C26H32N8S/c27-19-6-8-20(9-7-19)31-26-32-24(23-25(33-26)34(16-30-23)21-3-1-2-4-21)29-14-17-5-10-22(28-13-17)18-11-12-35-15-18/h5,10-13,15-16,19-21H,1-4,6-9,14,27H2,(H2,29,31,32,33)

Standard InChI Key:  ZSROOGUOHWKJKB-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: 488.67

Molecular Weight (Monoisotopic): 488.2471

AlogP: 5.36

#Rotatable Bonds: 7

Polar Surface Area: 106.57

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.45

CX LogP: 4.13

CX LogD: 1.38

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -1.43

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