ID: ALA24858

Max Phase: Preclinical

Molecular Formula: C26H29Cl2N7O

Molecular Weight: 526.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)Cc1cc(Nc2nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)nc3c2CCCC3)ccc1O

Standard InChI:  InChI=1S/C26H29Cl2N7O/c1-3-35(4-2)14-15-11-16(9-10-23(15)36)29-24-17-7-5-6-8-20(17)30-26(33-24)34-25-31-21-12-18(27)19(28)13-22(21)32-25/h9-13,36H,3-8,14H2,1-2H3,(H3,29,30,31,32,33,34)

Standard InChI Key:  KEIZPCCEUJQQII-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: 526.47

Molecular Weight (Monoisotopic): 525.1811

AlogP: 6.57

#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: 10.08

CX LogP: 6.23

CX LogD: 4.92

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.19

Np Likeness Score: -1.23

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