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

ID: ALA3277920

Chembl Id: CHEMBL3277920

Cas Number: 118499-92-6

PubChem CID: 24203365

Max Phase: Preclinical

Molecular Formula: C22H23ClN4O2

Molecular Weight: 374.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.N=C(N)c1ccc(OCc2cccc(COc3ccc(C(=N)N)cc3)c2)cc1

Standard InChI:  InChI=1S/C22H22N4O2.ClH/c23-21(24)17-4-8-19(9-5-17)27-13-15-2-1-3-16(12-15)14-28-20-10-6-18(7-11-20)22(25)26;/h1-12H,13-14H2,(H3,23,24)(H3,25,26);1H

Standard InChI Key:  OHYCPCMYFBOJMX-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: 374.44

Molecular Weight (Monoisotopic): 374.1743

AlogP: 3.41

#Rotatable Bonds: 8

Polar Surface Area: 118.20

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 12.12

CX LogP: 2.95

CX LogD: -1.87

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.36

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