ID: ALA24582

Max Phase: Preclinical

Molecular Formula: C28H33Cl2N7O

Molecular Weight: 554.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc(Nc2nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)nc3c2CCCC3)cc1CN(CC)CC

Standard InChI:  InChI=1S/C28H33Cl2N7O/c1-4-37(5-2)16-17-13-18(11-12-25(17)38-6-3)31-26-19-9-7-8-10-22(19)32-28(35-26)36-27-33-23-14-20(29)21(30)15-24(23)34-27/h11-15H,4-10,16H2,1-3H3,(H3,31,32,33,34,35,36)

Standard InChI Key:  NOJVBTINKRABNL-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: 554.53

Molecular Weight (Monoisotopic): 553.2124

AlogP: 7.27

#Rotatable Bonds: 10

Polar Surface Area: 90.99

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.06

CX Basic pKa: 8.56

CX LogP: 7.56

CX LogD: 6.37

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -1.50

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