{5-[3-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-propylsulfanylmethyl]-furan-2-ylmethyl}-dimethyl-amine

ID: ALA275537

Chembl Id: CHEMBL275537

Cas Number: 138878-43-0

PubChem CID: 3071772

Max Phase: Preclinical

Molecular Formula: C19H30N2O2S2

Molecular Weight: 382.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc(CSCCCSCc2ccc(CN(C)C)o2)o1

Standard InChI:  InChI=1S/C19H30N2O2S2/c1-20(2)12-16-6-8-18(22-16)14-24-10-5-11-25-15-19-9-7-17(23-19)13-21(3)4/h6-9H,5,10-15H2,1-4H3

Standard InChI Key:  ZYKGNFBRZVTSQT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA275537

   2-Furanmethanamine, 5,5'-(1,3-propanediylbis(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: 382.60

Molecular Weight (Monoisotopic): 382.1749

AlogP: 4.55

#Rotatable Bonds: 12

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: 2.90

CX LogD: 1.82

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -0.83

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