(3Z)-5-bromo-3-[(3-bromo-4,5-dihydroxy-phenyl)methylene]indolin-2-one

Names and Identifiers

Canonical SMILES: O=C1Nc2ccc(Br)cc2/C1=C/c1cc(O)c(O)c(Br)c1

Standard InChI: InChI=1S/C15H9Br2NO3/c16-8-1-2-12-9(6-8)10(15(21)18-12)3-7-4-11(17)14(20)13(19)5-7/h1-6,19-20H,(H,18,21)/b10-3-

Standard InChI Key: GPKLWRHHVIBYEO-KMKOMSMNSA-N

Molfile:

 
     RDKit          2D

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    0.4325    2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291    0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025    2.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    1.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    1.4262    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516    1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -0.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -1.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572   -1.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -0.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324   -0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -2.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864   -1.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881   -0.1066    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  1  5  1  0
  5  4  1  0
  2  6  1  0
  7  6  2  0
  8  7  1  0
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  3  9  1  0
  8 10  1  0
  5 11  2  0
  4 12  2  0
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 14 13  2  0
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 16 15  2  0
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 13 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
M  END

Alternative Forms

Parent:

ALA5285058
---

Associated Targets(Human)

HTT Tchem Huntingtin (19182 Activities)

Discover Target: HTT

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:	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: 411.05	Molecular Weight (Monoisotopic): 408.8949	AlogP: 4.12	#Rotatable Bonds: 1
Polar Surface Area: 69.56	Molecular Species: NEUTRAL	HBA: 3	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 7.61	CX Basic pKa: ┄	CX LogP: 4.20	CX LogD: 3.99
Aromatic Rings: 2	Heavy Atoms: 21	QED Weighted: 0.49	Np Likeness Score: 0.07

References

1. Ahamad S, Bhat SA.. (2022) The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease., 65 (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799]

Source

Source(1):

Scientific Literature