ID: ALA25458

Max Phase: Preclinical

Molecular Formula: C28H27Cl2N7O

Molecular Weight: 548.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)Cc1cc(Nc2cc(-c3ccccc3)nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)ccc1O

Standard InChI:  InChI=1S/C28H27Cl2N7O/c1-3-37(4-2)16-18-12-19(10-11-25(18)38)31-26-15-22(17-8-6-5-7-9-17)32-28(35-26)36-27-33-23-13-20(29)21(30)14-24(23)34-27/h5-15,38H,3-4,16H2,1-2H3,(H3,31,32,33,34,35,36)

Standard InChI Key:  IUSPRQNLIOQSGP-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: 548.48

Molecular Weight (Monoisotopic): 547.1654

AlogP: 7.36

#Rotatable Bonds: 9

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: 10.06

CX LogP: 6.90

CX LogD: 5.62

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.14

Np Likeness Score: -1.24

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