ID: ALA609896

Max Phase: Preclinical

Molecular Formula: C15H16N4OS

Molecular Weight: 300.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(C)c1Sc1oc2nc(N)nc(N)c2c1C

Standard InChI:  InChI=1S/C15H16N4OS/c1-7-5-4-6-8(2)11(7)21-14-9(3)10-12(16)18-15(17)19-13(10)20-14/h4-6H,1-3H3,(H4,16,17,18,19)

Standard InChI Key:  QYJAHVUNGITYRR-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: 300.39

Molecular Weight (Monoisotopic): 300.1045

AlogP: 3.46

#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: 4.01

CX LogD: 4.01

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: -0.54

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