ID: ALA516128

Max Phase: Preclinical

Molecular Formula: C17H21N5O2S

Molecular Weight: 359.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OC)c(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)c1

Standard InChI:  InChI=1S/C17H21N5O2S/c1-8(2)12-13-14(18)20-17(19)22-15(13)21-16(12)25-11-7-9(23-3)5-6-10(11)24-4/h5-8H,1-4H3,(H5,18,19,20,21,22)

Standard InChI Key:  BTBQTWVIVOSWJB-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: 3.41

#Rotatable Bonds: 5

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: 12.06

CX Basic pKa: 8.32

CX LogP: 3.34

CX LogD: 2.38

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -0.34

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