SID17388874

ID: ALA1604472

Cas Number: 103-89-9

PubChem CID: 7684

Product Number: M474461, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H11NO

Molecular Weight: 149.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(C)cc1

Standard InChI:  InChI=1S/C9H11NO/c1-7-3-5-9(6-4-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)

Standard InChI Key:  YICAMJWHIUMFDI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6611   -3.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -1.9494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -2.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    1.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3756   -1.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0
  2  3  1  0
  2  9  1  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  7  2  0
  6  8  1  0
  6 10  1  0
  9 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604472

   4′-Methylacetanilide

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: 149.19

Molecular Weight (Monoisotopic): 149.0841

AlogP: 1.95

#Rotatable Bonds: 1

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.72

CX LogD: 1.72

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.65

Np Likeness Score: -1.47

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4.  (2017)  Post-Translational Regulation of Catalytic Activities of Cytochrome P450 46A1 and Uses Thereof, 

Source

Source(2):

• PubChem BioAssays
• Patent Bioactivity Data