SID7976598

ID: ALA1604603

PubChem CID: 3105144

Max Phase: Preclinical

Molecular Formula: C19H21NO3

Molecular Weight: 311.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=O)C2C(C(=O)O)C3C=CC2C32CC2)c1C

Standard InChI:  InChI=1S/C19H21NO3/c1-10-4-3-5-14(11(10)2)20-17(21)15-12-6-7-13(16(15)18(22)23)19(12)8-9-19/h3-7,12-13,15-16H,8-9H2,1-2H3,(H,20,21)(H,22,23)

Standard InChI Key:  ITENVTAIVSADQJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.6646    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -2.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444   -1.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -0.2898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    0.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484   -0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081   -0.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -1.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -1.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9039    0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336    1.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021    0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3475    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585   -0.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863    0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0
  2 15  2  0
  3 15  1  0
  4 14  1  0
  4 16  1  0
  5  6  1  0
  5  7  1  0
  5 10  1  0
  5 11  1  0
  6  8  1  0
  6 12  1  0
  7  9  1  0
  7 13  1  0
  8  9  1  0
  8 14  1  0
  9 15  1  0
 10 11  1  0
 12 13  2  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 17 22  1  0
 18 20  2  0
 19 21  2  0
 19 23  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604603

   Cambridge id 6073389

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: 311.38

Molecular Weight (Monoisotopic): 311.1521

AlogP: 3.15

#Rotatable Bonds: 3

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.44

CX Basic pKa: ┄

CX LogP: 3.00

CX LogD: 0.14

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -0.28

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays