SID99355578

ID: ALA3186910

PubChem CID: 25058363

Max Phase: Preclinical

Molecular Formula: C17H18O6

Molecular Weight: 318.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCCC(=O)OCCCc1cc2ccccc2c(=O)o1

Standard InChI:  InChI=1S/C17H18O6/c18-15(19)8-3-9-16(20)22-10-4-6-13-11-12-5-1-2-7-14(12)17(21)23-13/h1-2,5,7,11H,3-4,6,8-10H2,(H,18,19)

Standard InChI Key:  KKTQOLGMKUITJZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.6111   -0.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8109    0.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1141    2.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3505    0.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3140    2.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5121    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1121    1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4109    0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7121    1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0109    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3121    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 10  1  0
  2  9  2  0
  3 18  1  0
  3 19  1  0
  4 19  2  0
  5 23  2  0
  6 23  1  0
  7  8  1  0
  7  9  1  0
  7 12  2  0
  8 11  1  0
  8 13  2  0
 10 11  2  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 16  2  0
 17 18  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3186910

   5-Oxo-5-[3-(1-oxoisochromen-3-yl)propoxy]pentanoic 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: 318.33

Molecular Weight (Monoisotopic): 318.1103

AlogP: 2.52

#Rotatable Bonds: 8

Polar Surface Area: 93.81

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.33

CX Basic pKa: ┄

CX LogP: 2.50

CX LogD: -0.45

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: 0.51

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays