ID: ALA476745

Max Phase: Preclinical

Molecular Formula: C17H21N5O2S

Molecular Weight: 359.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1c(Sc2ccc(OC)c(OC)c2)[nH]c2nc(N)nc(N)c12

Standard InChI:  InChI=1S/C17H21N5O2S/c1-4-5-10-13-14(18)20-17(19)22-15(13)21-16(10)25-9-6-7-11(23-2)12(8-9)24-3/h6-8H,4-5H2,1-3H3,(H5,18,19,20,21,22)

Standard InChI Key:  CSCHNUJFQPALMJ-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: 359.46

Molecular Weight (Monoisotopic): 359.1416

AlogP: 3.24

#Rotatable Bonds: 6

Polar Surface Area: 112.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.22

CX Basic pKa: 8.34

CX LogP: 3.50

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -0.51

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