2-(6-chloro-1H-indazol-1-yl)acetic acid

ID: ALA4095901

PubChem CID: 13337779

Max Phase: Preclinical

Molecular Formula: C9H7ClN2O2

Molecular Weight: 210.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)Cn1ncc2ccc(Cl)cc21

Standard InChI:  InChI=1S/C9H7ClN2O2/c10-7-2-1-6-4-11-12(5-9(13)14)8(6)3-7/h1-4H,5H2,(H,13,14)

Standard InChI Key:  SLRWYLOBERUSHR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   16.7236   -1.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7225   -2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4369   -2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4351   -1.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1502   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1550   -2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9465   -2.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4309   -2.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9387   -1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2059   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6577   -4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0081   -2.9628    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.8501   -4.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9171   -4.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
  2 12  1  0
 11 13  2  0
 11 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4095901

   2-(6-Chloroindazol-1-yl)acetic 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: 210.62

Molecular Weight (Monoisotopic): 210.0196

AlogP: 1.77

#Rotatable Bonds: 2

Polar Surface Area: 55.12

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.51

CX Basic pKa: 1.39

CX LogP: 1.50

CX LogD: -1.87

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.82

Np Likeness Score: -1.99

References

1. Liddle J, Beaufils B, Binnie M, Bouillot A, Denis AA, Hann MM, Haslam CP, Holmes DS, Hutchinson JP, Kranz M, McBride A, Mirguet O, Mole DJ, Mowat CG, Pal S, Rowland P, Trottet L, Uings IJ, Walker AL, Webster SP..  (2017)  The discovery of potent and selective kynurenine 3-monooxygenase inhibitors for the treatment of acute pancreatitis.,  27  (9): [PMID:28336141] [10.1016/j.bmcl.2017.02.078]

Source

Source(1):

• Scientific Literature