ID: ALA596680

Max Phase: Preclinical

Molecular Formula: C13H10Cl2N4OS

Molecular Weight: 341.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(Sc2c(Cl)cccc2Cl)oc2nc(N)nc(N)c12

Standard InChI:  InChI=1S/C13H10Cl2N4OS/c1-5-8-10(16)18-13(17)19-11(8)20-12(5)21-9-6(14)3-2-4-7(9)15/h2-4H,1H3,(H4,16,17,18,19)

Standard InChI Key:  GYNNMKDPYDNNQS-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: 341.22

Molecular Weight (Monoisotopic): 339.9952

AlogP: 4.15

#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: 4.19

CX LogD: 4.19

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -0.82

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