{5-[9-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-nonylsulfanylmethyl]-furan-2-ylmethyl}-dimethyl-amine

ID: ALA418712

Chembl Id: CHEMBL418712

Cas Number: 138878-49-6

PubChem CID: 3071778

Max Phase: Preclinical

Molecular Formula: C25H42N2O2S2

Molecular Weight: 466.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc(CSCCCCCCCCCSCc2ccc(CN(C)C)o2)o1

Standard InChI:  InChI=1S/C25H42N2O2S2/c1-26(2)18-22-12-14-24(28-22)20-30-16-10-8-6-5-7-9-11-17-31-21-25-15-13-23(29-25)19-27(3)4/h12-15H,5-11,16-21H2,1-4H3

Standard InChI Key:  MYTVLVZQXNODTK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA418712

   2-Furanmethanamine, 5,5'-(1,9-nonanediylbis(thiomethylene))bis(N,N-dimethyl-

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: 466.76

Molecular Weight (Monoisotopic): 466.2688

AlogP: 6.89

#Rotatable Bonds: 18

Polar Surface Area: 32.76

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.10

CX LogP: 5.64

CX LogD: 4.56

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.22

Np Likeness Score: -0.64

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