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Compounds
ALA4862882

(1S)-1-chloro-3,3a-dihydro-1H-indene-4,6(2H,5H)-dione

ID: ALA4862882

PubChem CID: 164623640

Max Phase: Preclinical

Molecular Formula: C9H9ClO2

Molecular Weight: 184.62

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C1C=C2C(CC[C@@H]2Cl)C(=O)C1

Standard InChI: InChI=1S/C9H9ClO2/c10-8-2-1-6-7(8)3-5(11)4-9(6)12/h3,6,8H,1-2,4H2/t6?,8-/m0/s1

Standard InChI Key: PWOULTWHIAHFHO-XDKWHASVSA-N

Molfile:

 
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   12.0207   -5.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7327   -4.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7327   -3.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0207   -3.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3086   -4.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3086   -3.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5241   -3.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0391   -4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5240   -4.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2690   -5.7062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.4466   -5.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0207   -2.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  2  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  6  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  1  1
  2 11  2  0
  4 12  2  0
M  END

Alternative Forms

Parent:

ALA4862882
---

Associated Targets(Human)

TLR4 Tchem Toll-like receptor 4 (970 Activities)

Discover Target: TLR4

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: 184.62	Molecular Weight (Monoisotopic): 184.0291	AlogP: 1.47	#Rotatable Bonds: ┄
Polar Surface Area: 34.14	Molecular Species: NEUTRAL	HBA: 2	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 2	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 8.41	CX Basic pKa: ┄	CX LogP: 1.71	CX LogD: 1.67
Aromatic Rings: ┄	Heavy Atoms: 12	QED Weighted: 0.42	Np Likeness Score: 1.61

References

1. Zhou S, Huang G, Chen G, Liu J.. (2021) Synthesis, activity and mechanism for double-ring conjugated enones., 49 [PMID:34390826] [10.1016/j.bmcl.2021.128315]

Source

Source(1):

Scientific Literature

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