SID17389206

ID: ALA1604429

Cas Number: 102-01-2

PubChem CID: 7592

Product Number: A106021, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H11NO2

Molecular Weight: 177.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)CC(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)

Standard InChI Key:  DYRDKSSFIWVSNM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.3548   -0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982   -1.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -1.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692   -1.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113   -1.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113   -0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
  2  9  2  0
  3  4  1  0
  3  5  1  0
  4  7  2  0
  4  8  1  0
  5  6  1  0
  6  9  1  0
  7 10  1  0
  8 11  2  0
  9 13  1  0
 10 12  2  0
 11 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604429

   Acetoacetanilide

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

Calculated Properties

Molecular Weight: 177.20

Molecular Weight (Monoisotopic): 177.0790

AlogP: 1.60

#Rotatable Bonds: 3

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.85

CX Basic pKa: ┄

CX LogP: 1.43

CX LogD: 1.43

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.71

Np Likeness Score: -1.02

References

1. PubChem BioAssay data set, 

2. Alvarez G, Aguirre-López B, Varela J, Cabrera M, Merlino A, López GV, Lavaggi ML, Porcal W, Di Maio R, González M, Cerecetto H, Cabrera N, Pérez-Montfort R, de Gómez-Puyou MT, Gómez-Puyou A..  (2010)  Massive screening yields novel and selective Trypanosoma cruzi triosephosphate isomerase dimer-interface-irreversible inhibitors with anti-trypanosomal activity.,  45  (12): [PMID:20889239] [10.1016/j.ejmech.2010.09.034]

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays