[2-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-ethyl]-(2,4-dinitro-phenyl)-amine

ID: ALA316973

Chembl Id: CHEMBL316973

Cas Number: 142744-13-6

PubChem CID: 3072501

Max Phase: Preclinical

Molecular Formula: C16H20N4O5S

Molecular Weight: 380.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc(CSCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1

Standard InChI:  InChI=1S/C16H20N4O5S/c1-18(2)10-13-4-5-14(25-13)11-26-8-7-17-15-6-3-12(19(21)22)9-16(15)20(23)24/h3-6,9,17H,7-8,10-11H2,1-2H3

Standard InChI Key:  GWLYGKHENDIOMW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA316973

   2-Furanmethanamine, N,N-dimethyl-5-(((2-((2,4-dinitrophenyl)amino)ethyl)thio)methyl)-

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: 380.43

Molecular Weight (Monoisotopic): 380.1154

AlogP: 3.50

#Rotatable Bonds: 10

Polar Surface Area: 114.69

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.38

CX Basic pKa: 7.80

CX LogP: 3.15

CX LogD: 2.61

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.38

Np Likeness Score: -1.90

References

1. Valli MJ, Tang Y, Kosh JW, Chapman JM, Sowell JW..  (1992)  Synthesis and cholinergic properties of N-aryl-2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethylamino analogs of ranitidine.,  35  (17): [PMID:1507203] [10.1021/jm00095a008]

Source

Source(1):

• Scientific Literature