4,4'-(perchloro-1,3-phenylene)bis(methylene)bis(oxy)dibenzimidamide dihydrochloride

ID: ALA3277925

Chembl Id: CHEMBL3277925

PubChem CID: 90643744

Max Phase: Preclinical

Molecular Formula: C22H19Cl5N4O2

Molecular Weight: 512.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.N=C(N)c1ccc(OCc2c(Cl)c(Cl)c(Cl)c(COc3ccc(C(=N)N)cc3)c2Cl)cc1

Standard InChI:  InChI=1S/C22H18Cl4N4O2.ClH/c23-17-15(9-31-13-5-1-11(2-6-13)21(27)28)18(24)20(26)19(25)16(17)10-32-14-7-3-12(4-8-14)22(29)30;/h1-8H,9-10H2,(H3,27,28)(H3,29,30);1H

Standard InChI Key:  BVGIVWGCSBODNN-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

Calculated Properties

Molecular Weight: 512.22

Molecular Weight (Monoisotopic): 510.0184

AlogP: 6.03

#Rotatable Bonds: 8

Polar Surface Area: 118.20

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 12.12

CX LogP: 5.36

CX LogD: 0.54

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.13

Np Likeness Score: -0.24

References

1. Geratz JD, Cheng MC, Tidwell RR..  (1976)  Novel bis(benzamidino) compounds with an aromatic central link. Inhibitors of thrombin, pancreatic kallikrein, trypsin, and complement.,  19  (5): [PMID:1271404] [10.1021/jm00227a011]

Source

Source(1):

• Scientific Literature