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

ID: ALA13308

Chembl Id: CHEMBL13308

Cas Number: 117846-01-2

PubChem CID: 3088389

Max Phase: Preclinical

Molecular Formula: C18H28N2O2S2

Molecular Weight: 368.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc(CSCCSCc2ccc(CN(C)C)o2)o1

Standard InChI:  InChI=1S/C18H28N2O2S2/c1-19(2)11-15-5-7-17(21-15)13-23-9-10-24-14-18-8-6-16(22-18)12-20(3)4/h5-8H,9-14H2,1-4H3

Standard InChI Key:  BFYPXOUNPUWUNL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA13308

   2-Furanmethanamine, 5,5'-(1,2-ethanediylbis(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: 368.57

Molecular Weight (Monoisotopic): 368.1592

AlogP: 4.16

#Rotatable Bonds: 11

Polar Surface Area: 32.76

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.10

CX LogP: 2.53

CX LogD: 1.44

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: -0.86

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