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

ID: ALA13166

Chembl Id: CHEMBL13166

Cas Number: 138878-45-2

PubChem CID: 3071774

Max Phase: Preclinical

Molecular Formula: C21H34N2O2S2

Molecular Weight: 410.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc(CSCCCCCSCc2ccc(CN(C)C)o2)o1

Standard InChI:  InChI=1S/C21H34N2O2S2/c1-22(2)14-18-8-10-20(24-18)16-26-12-6-5-7-13-27-17-21-11-9-19(25-21)15-23(3)4/h8-11H,5-7,12-17H2,1-4H3

Standard InChI Key:  DCTRPSAPKPORBP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA13166

   2-Furanmethanamine, 5,5'-(1,5-pentanediylbis(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: 410.65

Molecular Weight (Monoisotopic): 410.2062

AlogP: 5.33

#Rotatable Bonds: 14

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: 3.86

CX LogD: 2.78

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.39

Np Likeness Score: -0.74

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