N-((5-Ethylsulfanylmethyl-furan-2-ylmethyl)-dimethyl-amine)l-N-[1-(((5-Ethylsulfanylmethyl-furan-2-ylmethyl)-dimethyl-amine)amino)-2-nitrovinyl]amine

ID: ALA13206

Chembl Id: CHEMBL13206

Max Phase: Preclinical

Molecular Formula: C22H35N5O4S2

Molecular Weight: 497.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc(CSCCN/C=C(/NCCSCc2ccc(CN(C)C)o2)[N+](=O)[O-])o1

Standard InChI:  InChI=1S/C22H35N5O4S2/c1-25(2)14-18-5-7-20(30-18)16-32-11-9-23-13-22(27(28)29)24-10-12-33-17-21-8-6-19(31-21)15-26(3)4/h5-8,13,23-24H,9-12,14-17H2,1-4H3/b22-13-

Standard InChI Key:  ARSAQZQCCQIFRU-XKZIYDEJSA-N

Alternative Forms

1. Parent:

   

   ALA13206

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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: 497.69

Molecular Weight (Monoisotopic): 497.2130

AlogP: 3.42

#Rotatable Bonds: 17

Polar Surface Area: 99.96

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.10

CX LogP: 2.17

CX LogD: 1.08

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.19

Np Likeness Score: -0.94

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