N-((5-Ethylsulfanylmethyl-furan-2-ylmethyl)-dimethyl-amine)l-N-[1-(((5-Ethylsulfanylmethyl-furan-2-ylmethyl)-dimethyl-amine)amino)-2-cynovinyl]amine

ID: ALA12858

Chembl Id: CHEMBL12858

Cas Number: 72148-12-0

PubChem CID: 3055247

Max Phase: Preclinical

Molecular Formula: C22H34N6O2S2

Molecular Weight: 478.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc(CSCCNC(=NC#N)NCCSCc2ccc(CN(C)C)o2)o1

Standard InChI:  InChI=1S/C22H34N6O2S2/c1-27(2)13-18-5-7-20(29-18)15-31-11-9-24-22(26-17-23)25-10-12-32-16-21-8-6-19(30-21)14-28(3)4/h5-8H,9-16H2,1-4H3,(H2,24,25,26)

Standard InChI Key:  LPWXASFIPNYFQP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA12858

   Guanidine, N-cyano-N',N''-bis(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-

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: 478.69

Molecular Weight (Monoisotopic): 478.2185

AlogP: 3.18

#Rotatable Bonds: 14

Polar Surface Area: 92.97

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.10

CX LogP: 1.88

CX LogD: 0.80

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.18

Np Likeness Score: -1.04

References

1. Sowell JW, Tang Y, Valli MJ, Chapman JM, Usher LA, Vaughan CM, Kosh JW..  (1992)  Synthesis and cholinergic properties of bis[[(dimethylamino)methyl]furanyl] analogues of ranitidine.,  35  (6): [PMID:1552502] [10.1021/jm00084a015]

Source

Source(1):

• Scientific Literature