ID: ALA611984

Max Phase: Preclinical

Molecular Formula: C17H20N4OS

Molecular Weight: 328.44

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H20N4OS/c1-8(2)11-7-5-6-9(3)13(11)23-16-10(4)12-14(18)20-17(19)21-15(12)22-16/h5-8H,1-4H3,(H4,18,19,20,21)

Standard InChI Key:  FRCJZUGCJHVMGL-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: 328.44

Molecular Weight (Monoisotopic): 328.1358

AlogP: 4.28

#Rotatable Bonds: 3

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: 4.74

CX LogD: 4.74

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