ID: ALA604722

Max Phase: Preclinical

Molecular Formula: C14H7F7N4OS

Molecular Weight: 412.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(Sc2c(F)c(F)c(C(F)(F)F)c(F)c2F)oc2nc(N)nc(N)c12

Standard InChI:  InChI=1S/C14H7F7N4OS/c1-2-3-10(22)24-13(23)25-11(3)26-12(2)27-9-7(17)5(15)4(14(19,20)21)6(16)8(9)18/h1H3,(H4,22,23,24,25)

Standard InChI Key:  SCAGPVXSZNKRRF-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: 412.29

Molecular Weight (Monoisotopic): 412.0229

AlogP: 4.42

#Rotatable Bonds: 2

Polar Surface Area: 90.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.07

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: -0.65

References

1. Gangjee A, Jain HD, Phan J, Guo X, Queener SF, Kisliuk RL..  (2010)  2,4-Diamino-5-methyl-6-substituted arylthio-furo[2,3-d]pyrimidines as novel classical and nonclassical antifolates as potential dual thymidylate synthase and dihydrofolate reductase inhibitors.,  18  (2): [PMID:20056546] [10.1016/j.bmc.2009.11.029]

Source

Source(1):

• Scientific Literature