ID: ALA478403

Max Phase: Preclinical

Molecular Formula: C15H17N5S

Molecular Weight: 299.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12

Standard InChI:  InChI=1S/C15H17N5S/c1-8(2)10-11-12(16)18-15(17)20-13(11)19-14(10)21-9-6-4-3-5-7-9/h3-8H,1-2H3,(H5,16,17,18,19,20)

Standard InChI Key:  KQMOUNWEALFKPK-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: 299.40

Molecular Weight (Monoisotopic): 299.1205

AlogP: 3.40

#Rotatable Bonds: 3

Polar Surface Area: 93.61

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.13

CX Basic pKa: 8.33

CX LogP: 3.65

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: -0.57

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