ID: ALA2426590

Max Phase: Preclinical

Molecular Formula: C15H14FN5S2

Molecular Weight: 347.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1sc(-c2ccc(F)cc2)nc1CSc1nc(N)cc(N)n1

Standard InChI:  InChI=1S/C15H14FN5S2/c1-8-11(7-22-15-20-12(17)6-13(18)21-15)19-14(23-8)9-2-4-10(16)5-3-9/h2-6H,7H2,1H3,(H4,17,18,20,21)

Standard InChI Key:  LWESMNPRSLTMHN-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: 347.44

Molecular Weight (Monoisotopic): 347.0675

AlogP: 3.50

#Rotatable Bonds: 4

Polar Surface Area: 90.71

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.75

CX LogP: 3.85

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: -1.77

References

1. Murphy JM, Armijo AL, Nomme J, Lee CH, Smith QA, Li Z, Campbell DO, Liao HI, Nathanson DA, Austin WR, Lee JT, Darvish R, Wei L, Wang J, Su Y, Damoiseaux R, Sadeghi S, Phelps ME, Herschman HR, Czernin J, Alexandrova AN, Jung ME, Lavie A, Radu CG..  (2013)  Development of new deoxycytidine kinase inhibitors and noninvasive in vivo evaluation using positron emission tomography.,  56  (17): [PMID:23947754] [10.1021/jm400457y]

Source

Source(1):

• Scientific Literature