ID: ALA477790

Max Phase: Preclinical

Molecular Formula: C16H19N5OS

Molecular Weight: 329.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1c(Sc2ccc(OC)cc2)[nH]c2nc(N)nc(N)c12

Standard InChI:  InChI=1S/C16H19N5OS/c1-3-4-11-12-13(17)19-16(18)21-14(12)20-15(11)23-10-7-5-9(22-2)6-8-10/h5-8H,3-4H2,1-2H3,(H5,17,18,19,20,21)

Standard InChI Key:  WHTDIMVEICTJMU-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: 329.43

Molecular Weight (Monoisotopic): 329.1310

AlogP: 3.23

#Rotatable Bonds: 5

Polar Surface Area: 102.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.22

CX Basic pKa: 8.34

CX LogP: 3.65

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -0.62

References

1. Gangjee A, Jain HD, Queener SF, Kisliuk RL..  (2008)  The effect of 5-alkyl modification on the biological activity of pyrrolo[2,3-d]pyrimidine containing classical and nonclassical antifolates as inhibitors of dihydrofolate reductase and as antitumor and/or antiopportunistic infection agents.,  51  (15): [PMID:18605720] [10.1021/jm800244v]

Source

Source(1):

• Scientific Literature