ID: ALA24833

Max Phase: Preclinical

Molecular Formula: C23H25Cl2N7O

Molecular Weight: 486.41

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H25Cl2N7O/c1-4-32(5-2)12-14-9-15(6-7-20(14)33)27-21-8-13(3)26-22(30-21)31-23-28-18-10-16(24)17(25)11-19(18)29-23/h6-11,33H,4-5,12H2,1-3H3,(H3,26,27,28,29,30,31)

Standard InChI Key:  QNSBZSQRMAONPK-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: 486.41

Molecular Weight (Monoisotopic): 485.1498

AlogP: 6.00

#Rotatable Bonds: 8

Polar Surface Area: 101.99

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.01

CX Basic pKa: 10.07

CX LogP: 5.00

CX LogD: 3.72

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.23

Np Likeness Score: -1.37

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