{5-[7-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-heptylsulfanylmethyl]-furan-2-ylmethyl}-dimethyl-amine

ID: ALA13426

Chembl Id: CHEMBL13426

Cas Number: 138878-47-4

PubChem CID: 3071776

Max Phase: Preclinical

Molecular Formula: C23H38N2O2S2

Molecular Weight: 438.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc(CSCCCCCCCSCc2ccc(CN(C)C)o2)o1

Standard InChI:  InChI=1S/C23H38N2O2S2/c1-24(2)16-20-10-12-22(26-20)18-28-14-8-6-5-7-9-15-29-19-23-13-11-21(27-23)17-25(3)4/h10-13H,5-9,14-19H2,1-4H3

Standard InChI Key:  NOWQNKKWTMXZLC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA13426

   2-Furanmethanamine, 5,5'-(1,7-heptanediylbis(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: 438.70

Molecular Weight (Monoisotopic): 438.2375

AlogP: 6.11

#Rotatable Bonds: 16

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: 4.75

CX LogD: 3.67

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.29

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