ID: ALA280120

Max Phase: Preclinical

Molecular Formula: C20H19Cl2N7O

Molecular Weight: 444.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCc1cc(Nc2cc(C)nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)ccc1O

Standard InChI:  InChI=1S/C20H19Cl2N7O/c1-10-5-18(25-12-3-4-17(30)11(6-12)9-23-2)28-19(24-10)29-20-26-15-7-13(21)14(22)8-16(15)27-20/h3-8,23,30H,9H2,1-2H3,(H3,24,25,26,27,28,29)

Standard InChI Key:  HYRGRVPFPWROAE-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: 444.33

Molecular Weight (Monoisotopic): 443.1028

AlogP: 4.88

#Rotatable Bonds: 6

Polar Surface Area: 110.78

Molecular Species: BASE

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.05

CX Basic pKa: 10.18

CX LogP: 3.90

CX LogD: 2.54

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.27

Np Likeness Score: -1.04

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