1,2,3,4,5,6,7,8-octachloro-9H-carbazole

Names and Identifiers

Canonical SMILES: Clc1c(Cl)c(Cl)c2c([nH]c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c1Cl

Standard InChI: InChI=1S/C12HCl8N/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15/h21H

Standard InChI Key: HMXCAROPJPNCQV-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    9.8397   -7.1197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -7.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2515   -8.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8000   -9.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6081   -8.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646   -8.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3143   -7.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4261   -8.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1732   -7.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682   -7.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8154   -8.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0731   -8.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8775   -9.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5411   -9.7916    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1601   -9.4540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6738   -7.8781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5707   -6.6523    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1344   -9.7906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5211   -9.4519    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0062   -7.8768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1137   -6.6494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  8  3  1  0
  2  1  1  0
  1  9  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
 13 18  1  0
 12 19  1  0
 11 20  1  0
 10 21  1  0
M  END

Alternative Forms

Parent:

ALA4790108
1,2,3,4,5,6,7,8-Octachloro-9h-carbazole

Associated Targets(Human)

AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

Discover Target: AHR

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: Unknown	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: 442.77	Molecular Weight (Monoisotopic): 438.7617	AlogP: 8.55	#Rotatable Bonds: ┄
Polar Surface Area: 15.79	Molecular Species: NEUTRAL	HBA: ┄	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 1	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.76	CX Basic pKa: ┄	CX LogP: 7.92	CX LogD: 7.92
Aromatic Rings: 3	Heavy Atoms: 21	QED Weighted: 0.26	Np Likeness Score: 0.07

References

1. Dvořák Z,Poulíková K,Mani S. (2021) Indole scaffolds as a promising class of the aryl hydrocarbon receptor ligands., 215 [PMID:33582577] [10.1016/j.ejmech.2021.113231]

Source

Source(1):

Scientific Literature