2-Acetoxy-3-prop-2-ynyl-benzoic acid anion

ID: ALA1161625

PubChem CID: 44387869

Max Phase: Preclinical

Molecular Formula: C12H10O4

Molecular Weight: 218.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCc1cccc(C(=O)O)c1OC(C)=O

Standard InChI:  InChI=1S/C12H10O4/c1-3-5-9-6-4-7-10(12(14)15)11(9)16-8(2)13/h1,4,6-7H,5H2,2H3,(H,14,15)

Standard InChI Key:  WSTAJRBIKYXDPN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.3625    0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -2.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    1.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625    2.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -1.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5 13  1  0
  6  5  3  0
  7  4  1  0
  8  3  1  0
  9  2  2  0
 10  3  2  0
 11  7  2  0
 12  1  2  0
 13  9  1  0
 14 12  1  0
 15  7  1  0
 16 14  2  0
 16  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1161625

   2-Acetyloxy-3-prop-2-ynylbenzoic 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: 218.21

Molecular Weight (Monoisotopic): 218.0579

AlogP: 1.49

#Rotatable Bonds: 3

Polar Surface Area: 63.60

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.37

CX Basic pKa: ┄

CX LogP: 1.83

CX LogD: -1.58

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.47

Np Likeness Score: 0.12

References

1. Ott I, Schmidt K, Kircher B, Schumacher P, Wiglenda T, Gust R..  (2005)  Antitumor-active cobalt-alkyne complexes derived from acetylsalicylic acid: studies on the mode of drug action.,  48  (2): [PMID:15658875] [10.1021/jm049326z]

Source

Source(1):

• Scientific Literature