3,3'-(biphenyl-3,3'-diylbis(methylene))bis(oxy)dibenzimidamide dihydrochloride

ID: ALA3277936

Chembl Id: CHEMBL3277936

PubChem CID: 90643758

Max Phase: Preclinical

Molecular Formula: C28H27ClN4O2

Molecular Weight: 450.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.N=C(N)c1cccc(OCc2cccc(-c3cccc(COc4cccc(C(=N)N)c4)c3)c2)c1

Standard InChI:  InChI=1S/C28H26N4O2.ClH/c29-27(30)23-9-3-11-25(15-23)33-17-19-5-1-7-21(13-19)22-8-2-6-20(14-22)18-34-26-12-4-10-24(16-26)28(31)32;/h1-16H,17-18H2,(H3,29,30)(H3,31,32);1H

Standard InChI Key:  NCSWBYNRWMDSKX-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: 450.54

Molecular Weight (Monoisotopic): 450.2056

AlogP: 5.08

#Rotatable Bonds: 9

Polar Surface Area: 118.20

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 11.46

CX LogP: 4.60

CX LogD: -0.20

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.21

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