ID: ALA26762

Max Phase: Preclinical

Molecular Formula: C23H22Cl2F3N7O

Molecular Weight: 540.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)Cc1cc(Nc2cc(C(F)(F)F)nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)ccc1O

Standard InChI:  InChI=1S/C23H22Cl2F3N7O/c1-3-35(4-2)11-12-7-13(5-6-18(12)36)29-20-10-19(23(26,27)28)32-22(33-20)34-21-30-16-8-14(24)15(25)9-17(16)31-21/h5-10,36H,3-4,11H2,1-2H3,(H3,29,30,31,32,33,34)

Standard InChI Key:  BJQJPWBNGKFUEG-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: 540.38

Molecular Weight (Monoisotopic): 539.1215

AlogP: 6.71

#Rotatable Bonds: 8

Polar Surface Area: 101.99

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.01

CX Basic pKa: 10.03

CX LogP: 6.13

CX LogD: 4.86

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: -1.34

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