ID: ALA24782

Max Phase: Preclinical

Molecular Formula: C24H27Cl2N7O

Molecular Weight: 500.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)Cc1cc(Nc2cc(C)nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)ccc1OC

Standard InChI:  InChI=1S/C24H27Cl2N7O/c1-5-33(6-2)13-15-10-16(7-8-21(15)34-4)28-22-9-14(3)27-23(31-22)32-24-29-19-11-17(25)18(26)12-20(19)30-24/h7-12H,5-6,13H2,1-4H3,(H3,27,28,29,30,31,32)

Standard InChI Key:  GQKXOJRQOKAXGZ-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: 500.43

Molecular Weight (Monoisotopic): 499.1654

AlogP: 6.31

#Rotatable Bonds: 9

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: 10.95

CX Basic pKa: 8.57

CX LogP: 6.01

CX LogD: 4.81

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -1.54

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