ID: ALA3087445

Max Phase: Preclinical

Molecular Formula: C19H22FN7S

Molecular Weight: 399.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(N)sc1-c1nc(Nc2cccc(N3CCN(C)CC3)c2)ncc1F

Standard InChI:  InChI=1S/C19H22FN7S/c1-12-17(28-18(21)23-12)16-15(20)11-22-19(25-16)24-13-4-3-5-14(10-13)27-8-6-26(2)7-9-27/h3-5,10-11H,6-9H2,1-2H3,(H2,21,23)(H,22,24,25)

Standard InChI Key:  LRPFDZCHJQTXPT-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: 399.50

Molecular Weight (Monoisotopic): 399.1641

AlogP: 3.13

#Rotatable Bonds: 4

Polar Surface Area: 83.20

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.66

CX Basic pKa: 7.93

CX LogP: 2.94

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -1.85

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