N-(2-(5-bromo-2-oxoindolin-3-yl)ethyl)acetamide

Names and Identifiers

Canonical SMILES: CC(=O)NCCC1C(=O)Nc2ccc(Br)cc21

Standard InChI: InChI=1S/C12H13BrN2O2/c1-7(16)14-5-4-9-10-6-8(13)2-3-11(10)15-12(9)17/h2-3,6,9H,4-5H2,1H3,(H,14,16)(H,15,17)

Standard InChI Key: HFLIJJYKVANWFW-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   31.7838   -9.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9996   -8.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2667   -8.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7797   -8.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0037   -9.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8722   -6.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2856   -8.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4211   -6.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2939   -9.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0715   -6.5293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5881   -8.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5798   -9.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8238   -7.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0273   -7.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1198   -5.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0838   -8.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8811   -8.1128    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0
  3  1  1  0
  4  3  1  0
  5  1  1  0
  6 10  1  0
  7  2  2  0
  8  6  2  0
  9  5  2  0
 10 13  1  0
 11 12  2  0
 12  9  1  0
 13 14  1  0
 14  4  1  0
 15  6  1  0
  4  2  1  0
  7 11  1  0
  3 16  2  0
 11 17  1  0
M  END

Alternative Forms

Parent:

ALA4091831
---

Associated Targets(Human)

NQO2 Tchem Quinone reductase 2 (885 Activities)

Discover Target: NQO2

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

Associated Targets(non-human)

Oryctolagus cuniculus (11301 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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: 297.15	Molecular Weight (Monoisotopic): 296.0160	AlogP: 2.01	#Rotatable Bonds: 3
Polar Surface Area: 58.20	Molecular Species: NEUTRAL	HBA: 2	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 12.08	CX Basic pKa: ┄	CX LogP: 1.10	CX LogD: 1.10
Aromatic Rings: 1	Heavy Atoms: 17	QED Weighted: 0.90	Np Likeness Score: -0.66

References

1. Zaryanova EV, Lozinskaya NA, Beznos OV, Volkova MS, Chesnokova NB, Zefirov NS.. (2017) Oxindole-based intraocular pressure reducing agents., 27 (16): [PMID:28687205] [10.1016/j.bmcl.2017.06.065]

Source

Source(1):

Scientific Literature