{5-[4-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-butylsulfanylmethyl]-furan-2-ylmethyl}-dimethyl-amine

ID: ALA12937

Chembl Id: CHEMBL12937

Cas Number: 138878-44-1

PubChem CID: 3071773

Max Phase: Preclinical

Molecular Formula: C20H32N2O2S2

Molecular Weight: 396.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc(CSCCCCSCc2ccc(CN(C)C)o2)o1

Standard InChI:  InChI=1S/C20H32N2O2S2/c1-21(2)13-17-7-9-19(23-17)15-25-11-5-6-12-26-16-20-10-8-18(24-20)14-22(3)4/h7-10H,5-6,11-16H2,1-4H3

Standard InChI Key:  QLQLZILPUSPCNJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA12937

   2-Furanmethanamine, 5,5'-(1,4-butanediylbis(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: 396.62

Molecular Weight (Monoisotopic): 396.1905

AlogP: 4.94

#Rotatable Bonds: 13

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: 3.42

CX LogD: 2.33

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.45

Np Likeness Score: -0.81

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