1-(3-methyl-2-oxo-2,3-dihydrobenzo[d]oxazol-6-ylsulfonyl)piperidine-4-carboxylic acid

ID: ALA242148

Chembl Id: CHEMBL242148

Cas Number: 899721-24-5

PubChem CID: 4117698

Max Phase: Preclinical

Molecular Formula: C14H16N2O6S

Molecular Weight: 340.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)O)CC3)ccc21

Standard InChI:  InChI=1S/C14H16N2O6S/c1-15-11-3-2-10(8-12(11)22-14(15)19)23(20,21)16-6-4-9(5-7-16)13(17)18/h2-3,8-9H,4-7H2,1H3,(H,17,18)

Standard InChI Key:  IQTAOVDKCCVCHH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA242148

   1-[(3-Methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxylic 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: 340.36

Molecular Weight (Monoisotopic): 340.0729

AlogP: 0.62

#Rotatable Bonds: 3

Polar Surface Area: 109.82

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.12

CX Basic pKa: ┄

CX LogP: 0.32

CX LogD: -3.14

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -1.64

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]

Source

Source(1):

• Scientific Literature