2-(3-Chlorobenzo[b]thiophene-2-carboxamido)-4-(4-phenoxypiperidine-1-carbonyl)benzoic acid

ID: ALA4556359

Chembl Id: CHEMBL4556359

PubChem CID: 155557385

Max Phase: Preclinical

Molecular Formula: C28H23ClN2O5S

Molecular Weight: 535.02

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(C(=O)N2CCC(Oc3ccccc3)CC2)cc1NC(=O)c1sc2ccccc2c1Cl

Standard InChI:  InChI=1S/C28H23ClN2O5S/c29-24-21-8-4-5-9-23(21)37-25(24)26(32)30-22-16-17(10-11-20(22)28(34)35)27(33)31-14-12-19(13-15-31)36-18-6-2-1-3-7-18/h1-11,16,19H,12-15H2,(H,30,32)(H,34,35)

Standard InChI Key:  TYXRECCTEWHJGW-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4556359

    ---

Associated Targets(Human)

PRSS12 Tchem Neurotrypsin (142 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 535.02Molecular Weight (Monoisotopic): 534.1016AlogP: 6.19#Rotatable Bonds: 6
Polar Surface Area: 95.94Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.22CX Basic pKa: CX LogP: 5.94CX LogD: 2.49
Aromatic Rings: 4Heavy Atoms: 37QED Weighted: 0.31Np Likeness Score: -1.48

References

1.  (2013)  Neurotrypsin inhibitors, 

Source