SID17388846

ID: ALA1602127

Cas Number: 542-40-5

PubChem CID: 5281249

Max Phase: Preclinical

Molecular Formula: C24H28O4

Molecular Weight: 380.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(/C=C/C=C(C)/C=C/C(=O)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)O

Standard InChI:  InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13+,22-14+

Standard InChI Key:  ZVKOASAVGLETCT-UOGKPENDSA-N

Molfile:  

     RDKit          2D

 28 27  0  0  0  0  0  0  0  0999 V2000
   14.1434    2.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -5.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9059    3.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434   -4.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6684    1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -3.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1934   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934   -1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8434    1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434   -3.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6059    0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809   -2.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0809    1.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   -3.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4309    0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559   -2.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3684   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7184   -1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -1.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309   -1.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9059    1.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -3.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3184    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -4.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0809    0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   -2.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6059   -1.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809   -1.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0
  2 24  2  0
  3 23  1  0
  4 24  1  0
  5  9  2  0
  5 13  1  0
  5 25  1  0
  6 10  2  0
  6 14  1  0
  6 26  1  0
  7 11  1  0
  7 17  2  0
  7 27  1  0
  8 12  1  0
  8 18  2  0
  8 28  1  0
  9 15  1  0
 10 16  1  0
 11 15  2  0
 12 16  2  0
 13 21  2  0
 14 22  2  0
 17 19  1  0
 18 20  1  0
 19 20  2  0
 21 23  1  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1602127

   Norbixin

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: 380.48

Molecular Weight (Monoisotopic): 380.1988

AlogP: 5.72

#Rotatable Bonds: 10

Polar Surface Area: 74.60

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.47

CX Basic pKa: ┄

CX LogP: 5.15

CX LogD: -0.01

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.38

Np Likeness Score: 0.94

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays