SID103905170

ID: ALA1990821

Cas Number: 1073063-24-7

PubChem CID: 49830848

Max Phase: Preclinical

Molecular Formula: C28H29NO3

Molecular Weight: 427.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(C)c(OCCCc2c(C(=O)O)[nH]c3c(-c4ccccc4C)cccc23)c1

Standard InChI:  InChI=1S/C28H29NO3/c1-17-15-19(3)20(4)25(16-17)32-14-8-13-24-23-12-7-11-22(21-10-6-5-9-18(21)2)26(23)29-27(24)28(30)31/h5-7,9-12,15-16,29H,8,13-14H2,1-4H3,(H,30,31)

Standard InChI Key:  UEWCRBHXCIZHHV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -1.8659    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    3.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    4.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    4.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    2.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912    3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731    4.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0
  2 13  1  0
  3 21  1  0
  3 24  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  5  8  2  0
  6  7  1  0
  6 11  2  0
  7  9  2  0
  7 14  1  0
  8 10  1  0
  8 12  1  0
  9 13  1  0
 10 16  1  0
 10 17  2  0
 11 15  1  0
 12 15  2  0
 14 18  1  0
 16 19  2  0
 16 25  1  0
 17 20  1  0
 18 24  1  0
 19 23  1  0
 20 23  2  0
 21 22  1  0
 21 27  2  0
 22 26  2  0
 22 30  1  0
 26 29  1  0
 26 31  1  0
 27 28  1  0
 28 29  2  0
 28 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1990821

   7-(2-methylphenyl)-3-[3-(2,3,5-trimethylphenoxy)propyl]-1H-indole-2-carboxylic 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: 427.54

Molecular Weight (Monoisotopic): 427.2147

AlogP: 6.78

#Rotatable Bonds: 7

Polar Surface Area: 62.32

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.44

CX Basic pKa: ┄

CX LogP: 7.65

CX LogD: 4.26

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.32

Np Likeness Score: -0.33

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays