{5-[6-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-hexylsulfanylmethyl]-furan-2-ylmethyl}-dimethyl-amine

ID: ALA268499

Chembl Id: CHEMBL268499

Cas Number: 138878-46-3

PubChem CID: 3071775

Max Phase: Preclinical

Molecular Formula: C22H36N2O2S2

Molecular Weight: 424.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc(CSCCCCCCSCc2ccc(CN(C)C)o2)o1

Standard InChI:  InChI=1S/C22H36N2O2S2/c1-23(2)15-19-9-11-21(25-19)17-27-13-7-5-6-8-14-28-18-22-12-10-20(26-22)16-24(3)4/h9-12H,5-8,13-18H2,1-4H3

Standard InChI Key:  ZRDXAEKCZXNZEQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA268499

   2-Furanmethanamine, 5,5'-(1,6-hexanediylbis(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: 424.68

Molecular Weight (Monoisotopic): 424.2218

AlogP: 5.72

#Rotatable Bonds: 15

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: 4.31

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.34

Np Likeness Score: -0.71

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