{5-[4'-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanylmethyl)-biphenyl-4-ylmethylsulfanylmethyl]-furan-2-ylmethyl}-dimethyl-amine

ID: ALA12781

Chembl Id: CHEMBL12781

Cas Number: 138878-54-3

PubChem CID: 3071780

Max Phase: Preclinical

Molecular Formula: C30H36N2O2S2

Molecular Weight: 520.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc(CSCc2ccc(-c3ccc(CSCc4ccc(CN(C)C)o4)cc3)cc2)o1

Standard InChI:  InChI=1S/C30H36N2O2S2/c1-31(2)17-27-13-15-29(33-27)21-35-19-23-5-9-25(10-6-23)26-11-7-24(8-12-26)20-36-22-30-16-14-28(34-30)18-32(3)4/h5-16H,17-22H2,1-4H3

Standard InChI Key:  RVVWDYHZWLAHCI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA12781

   2-Furanmethanamine, 5,5'-((1,1'-biphenyl)-4,4'-diylbis(methylenethiomethylene))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: 520.76

Molecular Weight (Monoisotopic): 520.2218

AlogP: 7.53

#Rotatable Bonds: 13

Polar Surface Area: 32.76

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.10

CX LogP: 6.14

CX LogD: 5.05

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: -0.61

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