ID: ALA477150

Max Phase: Preclinical

Molecular Formula: C19H19N5S

Molecular Weight: 349.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12

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

Standard InChI Key:  FVTLWDMKFHXFCR-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: 4.55

#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: 4.64

CX LogD: 3.69

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -0.53

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