ID: ALA478404

Max Phase: Preclinical

Molecular Formula: C16H19N5OS

Molecular Weight: 329.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)cc1

Standard InChI:  InChI=1S/C16H19N5OS/c1-8(2)11-12-13(17)19-16(18)21-14(12)20-15(11)23-10-6-4-9(22-3)5-7-10/h4-8H,1-3H3,(H5,17,18,19,20,21)

Standard InChI Key:  MZSSVCUBSWSWFB-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: 3.41

#Rotatable Bonds: 4

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: 12.14

CX Basic pKa: 8.33

CX LogP: 3.50

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -0.54

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