4-(3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl)benzoic acid

ID: ALA440951

Chembl Id: CHEMBL440951

Cas Number: 578734-21-1

PubChem CID: 891860

Max Phase: Preclinical

Molecular Formula: C15H13F3N2O2

Molecular Weight: 310.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1

Standard InChI:  InChI=1S/C15H13F3N2O2/c16-15(17,18)13-11-3-1-2-4-12(11)20(19-13)10-7-5-9(6-8-10)14(21)22/h5-8H,1-4H2,(H,21,22)

Standard InChI Key:  HDAMKETZPRJTAX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA440951

   4-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)benzoic acid

2. Alternative Forms:

   

   ALA440951

   4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzoate

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: 310.28

Molecular Weight (Monoisotopic): 310.0929

AlogP: 3.47

#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: 4.55

CX Basic pKa: ┄

CX LogP: 4.20

CX LogD: 1.43

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.92

Np Likeness Score: -1.37

References

1. Vidal D, Blobel J, Pérez Y, Thormann M, Pons M..  (2007)  Structure-based discovery of new small molecule inhibitors of low molecular weight protein tyrosine phosphatase.,  42  (8): [PMID:17367895] [10.1016/j.ejmech.2007.01.017]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays