ID: ALA477151

Max Phase: Preclinical

Molecular Formula: C15H15Cl2N5S

Molecular Weight: 368.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1c(Sc2ccc(Cl)c(Cl)c2)[nH]c2nc(N)nc(N)c12

Standard InChI:  InChI=1S/C15H15Cl2N5S/c1-6(2)10-11-12(18)20-15(19)22-13(11)21-14(10)23-7-3-4-8(16)9(17)5-7/h3-6H,1-2H3,(H5,18,19,20,21,22)

Standard InChI Key:  ZANQFNCQCCPBKV-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: 368.29

Molecular Weight (Monoisotopic): 367.0425

AlogP: 4.70

#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: 4.86

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.62

Np Likeness Score: -0.85

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