ID: ALA3817929

Max Phase: Preclinical

Molecular Formula: C8H5NO3

Molecular Weight: 163.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=C\c1ccoc1)C(=O)O

Standard InChI:  InChI=1S/C8H5NO3/c9-4-7(8(10)11)3-6-1-2-12-5-6/h1-3,5H,(H,10,11)/b7-3+

Standard InChI Key:  QSMBMDUBGAVDIF-XVNBXDOJSA-N

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

Properties

Molecular Weight: 163.13

Molecular Weight (Monoisotopic): 163.0269

AlogP: 1.27

#Rotatable Bonds: 2

Polar Surface Area: 74.23

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.33

CX Basic pKa:

CX LogP: 1.09

CX LogD: -2.44

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.53

Np Likeness Score: 0.21

References

1. Vivier D, Bennis K, Lesage F, Ducki S..  (2016)  Perspectives on the Two-Pore Domain Potassium Channel TREK-1 (TWIK-Related K(+) Channel 1). A Novel Therapeutic Target?,  59  (11): [PMID:26588045] [10.1021/acs.jmedchem.5b00671]

2. Vivier D, Soussia IB, Rodrigues N, Lolignier S, Devilliers M, Chatelain FC, Prival L, Chapuy E, Bourdier G, Bennis K, Lesage F, Eschalier A, Busserolles J, Ducki S..  (2017)  Development of the First Two-Pore Domain Potassium Channel TWIK-Related K+ Channel 1-Selective Agonist Possessing in Vivo Antinociceptive Activity.,  60  (3): [PMID:28051863] [10.1021/acs.jmedchem.6b01285]

Source

Source(1):

• Scientific Literature