ID: ALA25010

Max Phase: Preclinical

Molecular Formula: C25H29Cl2N7O

Molecular Weight: 514.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc(Nc2cc(C)nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)cc1CN(CC)CC

Standard InChI:  InChI=1S/C25H29Cl2N7O/c1-5-34(6-2)14-16-11-17(8-9-22(16)35-7-3)29-23-10-15(4)28-24(32-23)33-25-30-20-12-18(26)19(27)13-21(20)31-25/h8-13H,5-7,14H2,1-4H3,(H3,28,29,30,31,32,33)

Standard InChI Key:  BXSXNAQPKDGANH-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: 514.46

Molecular Weight (Monoisotopic): 513.1811

AlogP: 6.70

#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: 10.95

CX Basic pKa: 8.56

CX LogP: 6.37

CX LogD: 5.17

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.22

Np Likeness Score: -1.66

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