US8846730, 69

Names and Identifiers

Canonical SMILES: O=C(CCCOc1ccc(Cl)cc1Cl)NN/C=C1\C=CC=CC1=O

Standard InChI: InChI=1S/C17H16Cl2N2O3/c18-13-7-8-16(14(19)10-13)24-9-3-6-17(23)21-20-11-12-4-1-2-5-15(12)22/h1-2,4-5,7-8,10-11,20H,3,6,9H2,(H,21,23)/b12-11+

Standard InChI Key: WTAGMUYBHXJJSG-VAWYXSNFSA-N

Molfile:

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894    6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2297    5.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    7.5117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4855    8.2648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4834    9.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7816   10.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0807    9.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3797   10.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3797   12.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0807   12.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7816   12.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7424   12.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  1  0
 20 21  2  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
 24  2  1  0
M  END

Alternative Forms

Parent:

ALA3686341
---

Associated Targets(Human)

CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)

Discover Target: CNR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cnr2 Cannabinoid CB2 receptor (721 Activities)

Discover Target: Cnr2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 367.23	Molecular Weight (Monoisotopic): 366.0538	AlogP: 3.35	#Rotatable Bonds: 7
Polar Surface Area: 67.43	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.95	CX Basic pKa: ┄	CX LogP: 3.12	CX LogD: 3.12
Aromatic Rings: 1	Heavy Atoms: 24	QED Weighted: 0.44	Np Likeness Score: -1.04

References

1. (2014) Compounds as cannabinoid receptor ligands,

Source

Source(1):

BindingDB Database