ID: ALA3087438

Max Phase: Preclinical

Molecular Formula: C20H22N6O2S

Molecular Weight: 410.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1nc(C)c(-c2ccnc(Nc3cccc(C(=O)N4CCOCC4)c3)n2)s1

Standard InChI:  InChI=1S/C20H22N6O2S/c1-13-17(29-20(21-2)23-13)16-6-7-22-19(25-16)24-15-5-3-4-14(12-15)18(27)26-8-10-28-11-9-26/h3-7,12H,8-11H2,1-2H3,(H,21,23)(H,22,24,25)

Standard InChI Key:  BVPOKPFALSNQSI-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: 410.50

Molecular Weight (Monoisotopic): 410.1525

AlogP: 3.17

#Rotatable Bonds: 5

Polar Surface Area: 92.27

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.55

CX Basic pKa: 2.98

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -2.02

References

1. Shao H, Shi S, Foley DW, Lam F, Abbas AY, Liu X, Huang S, Jiang X, Baharin N, Fischer PM, Wang S..  (2013)  Synthesis, structure-activity relationship and biological evaluation of 2,4,5-trisubstituted pyrimidine CDK inhibitors as potential anti-tumour agents.,  70  [PMID:24185375] [10.1016/j.ejmech.2013.08.052]

Source

Source(1):

• Scientific Literature