SID17514233

ID: ALA1723657

Chembl Id: CHEMBL1723657

Cas Number: 5326-23-8

PubChem CID: 79222

Product Number: C128119

Max Phase: Preclinical

Molecular Formula: C6H4ClNO2

Molecular Weight: 157.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(Cl)nc1

Standard InChI:  InChI=1S/C6H4ClNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10)

Standard InChI Key:  UAWMVMPAYRWUFX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1723657

   6-CHLORONICOTINIC 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: 157.56

Molecular Weight (Monoisotopic): 156.9931

AlogP: 1.43

#Rotatable Bonds: 1

Polar Surface Area: 50.19

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.73

CX Basic pKa: 0.33

CX LogP: 1.24

CX LogD: -2.05

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.63

Np Likeness Score: -1.19

References

1. PubChem BioAssay data set, 

2. Ford KA, Gulevich AG, Swenson TL, Casida JE..  (2011)  Neonicotinoid insecticides: oxidative stress in planta and metallo-oxidase inhibition.,  59  (9): [PMID:21476569] [10.1021/jf200485k]

3. Fontaine F, Hequet A, Voisin-Chiret AS, Bouillon A, Lesnard A, Cresteil T, Jolivalt C, Rault S..  (2014)  First identification of boronic species as novel potential inhibitors of the Staphylococcus aureus NorA efflux pump.,  57  (6): [PMID:24499135] [10.1021/jm401808n]

4.  (2017)  Sensitization of cancer cells to nampt inhibitors by nicotinic acid phosphoribosyltransferase neutralization, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data