ID: ALA515312

Max Phase: Preclinical

Molecular Formula: C19H19N5S

Molecular Weight: 349.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12

Standard InChI:  InChI=1S/C19H19N5S/c1-2-6-13-15-16(20)22-19(21)24-17(15)23-18(13)25-14-10-5-8-11-7-3-4-9-12(11)14/h3-5,7-10H,2,6H2,1H3,(H5,20,21,22,23,24)

Standard InChI Key:  FNKVTCBFBILUAN-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: 349.46

Molecular Weight (Monoisotopic): 349.1361

AlogP: 4.38

#Rotatable Bonds: 4

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: 12.20

CX Basic pKa: 8.34

CX LogP: 4.80

CX LogD: 3.83

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.51

Np Likeness Score: -0.55

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