ID: ALA24359

Max Phase: Preclinical

Molecular Formula: C27H30Cl2N8O

Molecular Weight: 553.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(Cc2cc(Nc3nc(Nc4nc5cc(Cl)c(Cl)cc5[nH]4)nc4c3CCCC4)ccc2O)CC1

Standard InChI:  InChI=1S/C27H30Cl2N8O/c1-36-8-10-37(11-9-36)15-16-12-17(6-7-24(16)38)30-25-18-4-2-3-5-21(18)31-27(34-25)35-26-32-22-13-19(28)20(29)14-23(22)33-26/h6-7,12-14,38H,2-5,8-11,15H2,1H3,(H3,30,31,32,33,34,35)

Standard InChI Key:  VIMPFSCHGNBSJX-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: 553.50

Molecular Weight (Monoisotopic): 552.1920

AlogP: 5.48

#Rotatable Bonds: 6

Polar Surface Area: 105.23

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.54

CX Basic pKa: 8.10

CX LogP: 6.02

CX LogD: 5.38

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -1.29

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