ID: ALA514219

Max Phase: Preclinical

Molecular Formula: C15H15Cl2N5S

Molecular Weight: 368.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12

Standard InChI:  InChI=1S/C15H15Cl2N5S/c1-2-4-7-10-12(18)20-15(19)22-13(10)21-14(7)23-11-8(16)5-3-6-9(11)17/h3,5-6H,2,4H2,1H3,(H5,18,19,20,21,22)

Standard InChI Key:  GIGFVNFADXXCQC-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: 4.53

#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: 12.13

CX Basic pKa: 8.33

CX LogP: 5.02

CX LogD: 4.05

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -0.68

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