ID: ALA598090

Max Phase: Preclinical

Molecular Formula: C14H14N4O2S

Molecular Weight: 302.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1Sc1oc2nc(N)nc(N)c2c1C

Standard InChI:  InChI=1S/C14H14N4O2S/c1-7-10-11(15)17-14(16)18-12(10)20-13(7)21-9-6-4-3-5-8(9)19-2/h3-6H,1-2H3,(H4,15,16,17,18)

Standard InChI Key:  KXIZKURDZSSNBD-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: 302.36

Molecular Weight (Monoisotopic): 302.0837

AlogP: 2.86

#Rotatable Bonds: 3

Polar Surface Area: 100.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.07

CX LogP: 2.83

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -0.71

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