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

ID: ALA12472

Chembl Id: CHEMBL12472

Cas Number: 138878-53-2

PubChem CID: 3071779

Max Phase: Preclinical

Molecular Formula: C24H32N2O2S2

Molecular Weight: 444.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc(CSCc2ccc(CSCc3ccc(CN(C)C)o3)cc2)o1

Standard InChI:  InChI=1S/C24H32N2O2S2/c1-25(2)13-21-9-11-23(27-21)17-29-15-19-5-7-20(8-6-19)16-30-18-24-12-10-22(28-24)14-26(3)4/h5-12H,13-18H2,1-4H3

Standard InChI Key:  BKKRKDDJCRFGHJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA12472

   2-Furanmethanamine, 5,5'-(1,4-phenylenebis(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: 444.67

Molecular Weight (Monoisotopic): 444.1905

AlogP: 5.86

#Rotatable Bonds: 12

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: 4.49

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -0.69

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