ID: ALA24862

Max Phase: Preclinical

Molecular Formula: C32H29Cl2F3N8O3

Molecular Weight: 701.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)N1CCN(Cc2cc(Nc3cc(C(F)(F)F)nc(Nc4nc5cc(Cl)c(Cl)cc5[nH]4)n3)cc(-c3ccccc3)c2O)CC1

Standard InChI:  InChI=1S/C32H29Cl2F3N8O3/c1-2-48-31(47)45-10-8-44(9-11-45)17-19-12-20(13-21(28(19)46)18-6-4-3-5-7-18)38-27-16-26(32(35,36)37)41-30(42-27)43-29-39-24-14-22(33)23(34)15-25(24)40-29/h3-7,12-16,46H,2,8-11,17H2,1H3,(H3,38,39,40,41,42,43)

Standard InChI Key:  NUPLNAIXQYEFOJ-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: 701.54

Molecular Weight (Monoisotopic): 700.1692

AlogP: 7.81

#Rotatable Bonds: 8

Polar Surface Area: 131.53

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.25

CX Basic pKa: 7.36

CX LogP: 7.86

CX LogD: 7.68

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.12

Np Likeness Score: -1.28

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