ID: ALA3272500

Max Phase: Preclinical

Molecular Formula: C16H17Cl2N7

Molecular Weight: 378.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C16H17Cl2N7/c1-2-5-25(10-3-4-11(17)12(18)6-10)8-9-7-21-15-13(22-9)14(19)23-16(20)24-15/h3-4,6-7H,2,5,8H2,1H3,(H4,19,20,21,23,24)

Standard InChI Key:  BOULTKNOXWAXNT-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: 378.27

Molecular Weight (Monoisotopic): 377.0922

AlogP: 3.31

#Rotatable Bonds: 5

Polar Surface Area: 106.84

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.81

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -1.22

References

1. Worth DF, Johnson J, Elslager EF, Werbel LM..  (1978)  Folate antagonists. 10. Synthesis and antimalarial effects of 6-[[(aryl and aralkyl)amino]methyl]-2,4-pteridinediamines and -pteridinediamine 8-oxides.,  21  (4): [PMID:349157] [10.1021/jm00202a003]

Source

Source(1):

• Scientific Literature