4,4'-(biphenyl-3,3'-diylbis(methylene))bis(oxy)bis(3-bromobenzimidamide)dihydrochloride

ID: ALA3277935

Chembl Id: CHEMBL3277935

PubChem CID: 90680087

Max Phase: Preclinical

Molecular Formula: C28H25Br2ClN4O2

Molecular Weight: 608.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.N=C(N)c1ccc(OCc2cccc(-c3cccc(COc4ccc(C(=N)N)cc4Br)c3)c2)c(Br)c1

Standard InChI:  InChI=1S/C28H24Br2N4O2.ClH/c29-23-13-21(27(31)32)7-9-25(23)35-15-17-3-1-5-19(11-17)20-6-2-4-18(12-20)16-36-26-10-8-22(28(33)34)14-24(26)30;/h1-14H,15-16H2,(H3,31,32)(H3,33,34);1H

Standard InChI Key:  JESMXUYIYCTMNQ-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: 608.33

Molecular Weight (Monoisotopic): 606.0266

AlogP: 6.60

#Rotatable Bonds: 9

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: 11.80

CX LogP: 6.13

CX LogD: 1.32

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.13

Np Likeness Score: -0.28

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