ID: ALA25346

Max Phase: Preclinical

Molecular Formula: C22H23Cl2N7O

Molecular Weight: 472.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNCc1cc(Nc2cc(C)nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)ccc1OC

Standard InChI:  InChI=1S/C22H23Cl2N7O/c1-4-25-11-13-8-14(5-6-19(13)32-3)27-20-7-12(2)26-21(30-20)31-22-28-17-9-15(23)16(24)10-18(17)29-22/h5-10,25H,4,11H2,1-3H3,(H3,26,27,28,29,30,31)

Standard InChI Key:  TWTCQPASYKCATG-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: 472.38

Molecular Weight (Monoisotopic): 471.1341

AlogP: 5.57

#Rotatable Bonds: 8

Polar Surface Area: 99.78

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.95

CX Basic pKa: 8.82

CX LogP: 5.27

CX LogD: 3.83

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.27

Np Likeness Score: -1.27

References

1. Angelo MM, Ortwine D, Worth DF, Werbel LM..  (1983)  N2-1H-benzimidazol-2-yl-N4-phenyl-2,4-pyrimidinediamines and N2-1H-benzimidazol-2-yl-5,6,7,8-tetrahydro-N4-phenyl-2,4-quinazolinediamines as potential antifilarial agents.,  26  (9): [PMID:6887206] [10.1021/jm00363a017]

Source

Source(1):

• Scientific Literature