{5-[8-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-octylsulfanylmethyl]-furan-2-ylmethyl}-dimethyl-amine

ID: ALA418714

Chembl Id: CHEMBL418714

Cas Number: 138878-48-5

PubChem CID: 3071777

Max Phase: Preclinical

Molecular Formula: C24H40N2O2S2

Molecular Weight: 452.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc(CSCCCCCCCCSCc2ccc(CN(C)C)o2)o1

Standard InChI:  InChI=1S/C24H40N2O2S2/c1-25(2)17-21-11-13-23(27-21)19-29-15-9-7-5-6-8-10-16-30-20-24-14-12-22(28-24)18-26(3)4/h11-14H,5-10,15-20H2,1-4H3

Standard InChI Key:  CINOACUWPXQJTR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA418714

   2-Furanmethanamine, 5,5'-(1,8-octanediylbis(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: 452.73

Molecular Weight (Monoisotopic): 452.2531

AlogP: 6.50

#Rotatable Bonds: 17

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: 5.20

CX LogD: 4.11

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.25

Np Likeness Score: -0.66

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