N1,N1'-(2,2'-disulfanediylbis(ethane-2,1-diyl))bis(N7-(2-chlorobenzyl)heptane-1,7-diamine)tetrahydrochloride

ID: ALA3277616

Chembl Id: CHEMBL3277616

PubChem CID: 90679903

Max Phase: Preclinical

Molecular Formula: C32H53Cl3N4S2

Molecular Weight: 627.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Clc1ccccc1CNCCCCCCCNCCSSCCNCCCCCCCNCc1ccccc1Cl

Standard InChI:  InChI=1S/C32H52Cl2N4S2.ClH/c33-31-17-9-7-15-29(31)27-37-21-13-5-1-3-11-19-35-23-25-39-40-26-24-36-20-12-4-2-6-14-22-38-28-30-16-8-10-18-32(30)34;/h7-10,15-18,35-38H,1-6,11-14,19-28H2;1H

Standard InChI Key:  SFNCYPABKBQFRE-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: 627.84

Molecular Weight (Monoisotopic): 626.3010

AlogP: 8.33

#Rotatable Bonds: 27

Polar Surface Area: 48.12

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.21

CX LogP: 7.86

CX LogD: 0.14

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.06

Np Likeness Score: -0.41

References

1. Melchiorre C, Yong MS, Benfey BG, Belleau B..  (1978)  Molecular properties of the adrenergic alpha receptor. 2. Optimum covalent inhibition by two different prototypes of polyamine disulfides.,  21  (11): [PMID:31477] [10.1021/jm00209a007]

Source

Source(1):

• Scientific Literature