ID: ALA596681

Max Phase: Preclinical

Molecular Formula: C15H16N4O3S

Molecular Weight: 332.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OC)c(Sc2oc3nc(N)nc(N)c3c2C)c1

Standard InChI:  InChI=1S/C15H16N4O3S/c1-7-11-12(16)18-15(17)19-13(11)22-14(7)23-10-6-8(20-2)4-5-9(10)21-3/h4-6H,1-3H3,(H4,16,17,18,19)

Standard InChI Key:  KOULRJAJSBRSFD-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: 332.39

Molecular Weight (Monoisotopic): 332.0943

AlogP: 2.86

#Rotatable Bonds: 4

Polar Surface Area: 109.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.07

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: -0.56

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