SID4253272

ID: ALA1604914

Cas Number: 79720-70-0

PubChem CID: 96467

Product Number: P343802, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H13NO2

Molecular Weight: 215.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCc1ccc(-c2ccccc2)[nH]1

Standard InChI:  InChI=1S/C13H13NO2/c15-13(16)9-7-11-6-8-12(14-11)10-4-2-1-3-5-10/h1-6,8,14H,7,9H2,(H,15,16)

Standard InChI Key:  RSKVDNXGAFVGIU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.7687    3.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    3.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    0.1439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577   -1.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072    0.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    1.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -1.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -2.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -2.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    2.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0
  2 16  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  7  8  1  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 12 16  1  0
 13 15  2  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604914

   3-(5-phenyl-1H-pyrrol-2-yl)propanoic acid

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: 215.25

Molecular Weight (Monoisotopic): 215.0946

AlogP: 2.70

#Rotatable Bonds: 4

Polar Surface Area: 53.09

Molecular Species: ACID

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.78

CX Basic pKa: ┄

CX LogP: 2.47

CX LogD: -0.11

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.82

Np Likeness Score: -0.30

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays