ID: ALA3087448

Max Phase: Preclinical

Molecular Formula: C14H13FN6O2S2

Molecular Weight: 380.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(N)sc1-c1nc(Nc2cccc(S(N)(=O)=O)c2)ncc1F

Standard InChI:  InChI=1S/C14H13FN6O2S2/c1-7-12(24-13(16)19-7)11-10(15)6-18-14(21-11)20-8-3-2-4-9(5-8)25(17,22)23/h2-6H,1H3,(H2,16,19)(H2,17,22,23)(H,18,20,21)

Standard InChI Key:  BQLLLVDIZXOQJD-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: 380.43

Molecular Weight (Monoisotopic): 380.0525

AlogP: 2.02

#Rotatable Bonds: 4

Polar Surface Area: 136.88

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.24

CX Basic pKa: 3.76

CX LogP: 1.59

CX LogD: 1.59

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: -2.06

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