ID: ALA477789

Max Phase: Preclinical

Molecular Formula: C17H21N5S

Molecular Weight: 327.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1c(Sc2c(C)cccc2C)[nH]c2nc(N)nc(N)c12

Standard InChI:  InChI=1S/C17H21N5S/c1-4-6-11-12-14(18)20-17(19)22-15(12)21-16(11)23-13-9(2)7-5-8-10(13)3/h5,7-8H,4,6H2,1-3H3,(H5,18,19,20,21,22)

Standard InChI Key:  NNGNKQIKCOBEOX-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: 327.46

Molecular Weight (Monoisotopic): 327.1518

AlogP: 3.84

#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: 12.21

CX Basic pKa: 8.34

CX LogP: 4.84

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -0.43

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