SID144211578

ID: ALA3186888

Cas Number: 83-28-3

PubChem CID: 6733

Max Phase: Preclinical

Molecular Formula: C14H14O3

Molecular Weight: 230.26

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)CC(=O)C1C(=O)c2ccccc2C1=O

Standard InChI: InChI=1S/C14H14O3/c1-8(2)7-11(15)12-13(16)9-5-3-4-6-10(9)14(12)17/h3-6,8,12H,7H2,1-2H3

Standard InChI Key: PVWMAOPFDINGAY-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4830   -2.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -0.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411   -1.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411   -1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249   -1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -2.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638   -2.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1837   -1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1837   -2.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0
  2  7  2  0
  3  9  2  0
  4  7  1  0
  4  8  1  0
  4  9  1  0
  5  6  2  0
  5  8  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
 12 15  1  0
 13 14  1  0
 15 16  1  0
 15 17  1  0
M  END

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

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

Calculated Properties

Molecular Weight: 230.26	Molecular Weight (Monoisotopic): 230.0943	AlogP: 2.30	#Rotatable Bonds: 3
Polar Surface Area: 51.21	Molecular Species: ACID	HBA: 3	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 2.47	CX Basic pKa: ┄	CX LogP: 2.70	CX LogD: 0.60
Aromatic Rings: 1	Heavy Atoms: 17	QED Weighted: 0.75	Np Likeness Score: 0.31

SID144211578

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source

1. PubChem BioAssay data set,
2. (2009) ANT2 inhibitor compounds and methods of use thereof,