N-[(1R)-2-(1H-indol-3-yl)-1-{4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}ethyl]piperidine-4-carboxamide

ID: ALA5190973

Chembl Id: CHEMBL5190973

PubChem CID: 16114291

Max Phase: Preclinical

Molecular Formula: C34H38N6O2

Molecular Weight: 562.72

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCNCC2)cc1

Standard InChI:  InChI=1S/C34H38N6O2/c1-42-28-14-11-25(12-15-28)23-40-32(16-13-24-7-3-2-4-8-24)38-39-33(40)31(37-34(41)26-17-19-35-20-18-26)21-27-22-36-30-10-6-5-9-29(27)30/h2-12,14-15,22,26,31,35-36H,13,16-21,23H2,1H3,(H,37,41)/t31-/m1/s1

Standard InChI Key:  QWRYEBIUSXZEDO-WJOKGBTCSA-N

Associated Targets(Human)

GHSR Tclin Ghrelin receptor (6229 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 562.72Molecular Weight (Monoisotopic): 562.3056AlogP: 5.00#Rotatable Bonds: 11
Polar Surface Area: 96.86Molecular Species: BASEHBA: 6HBD: 3
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.76CX Basic pKa: 10.16CX LogP: 4.53CX LogD: 1.89
Aromatic Rings: 5Heavy Atoms: 42QED Weighted: 0.21Np Likeness Score: -0.90

References

1. Giorgioni G, Del Bello F, Quaglia W, Botticelli L, Cifani C, Micioni Di Bonaventura E, Micioni Di Bonaventura MV, Piergentili A..  (2022)  Advances in the Development of Nonpeptide Small Molecules Targeting Ghrelin Receptor.,  65  (4.0): [PMID:35157454] [10.1021/acs.jmedchem.1c02191]

Source