3,3'-(naphthalene-2,6-diylbis(methylene))bis(oxy)dibenzimidamide dihydrochloride

ID: ALA3277930

Chembl Id: CHEMBL3277930

PubChem CID: 90643753

Max Phase: Preclinical

Molecular Formula: C26H25ClN4O2

Molecular Weight: 424.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.N=C(N)c1cccc(OCc2ccc3cc(COc4cccc(C(=N)N)c4)ccc3c2)c1

Standard InChI:  InChI=1S/C26H24N4O2.ClH/c27-25(28)21-3-1-5-23(13-21)31-15-17-7-9-20-12-18(8-10-19(20)11-17)16-32-24-6-2-4-22(14-24)26(29)30;/h1-14H,15-16H2,(H3,27,28)(H3,29,30);1H

Standard InChI Key:  HIKBSRIKHBEKDQ-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: 424.50

Molecular Weight (Monoisotopic): 424.1899

AlogP: 4.57

#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: 11.46

CX LogP: 3.94

CX LogD: -0.86

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.24

Np Likeness Score: -0.32

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