(S)-2-[2-((R)-2-Cyclohexyl-2-guanidino-acetylamino)-acetylamino]-3-(4-phenylethynyl-phenyl)-propionic acid methyl ester

ID: ALA107371

Chembl Id: CHEMBL107371

PubChem CID: 9849471

Max Phase: Preclinical

Molecular Formula: C29H35N5O4

Molecular Weight: 517.63

Molecule Type: Protein

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)CNC(=O)[C@H](N=C(N)N)C1CCCCC1

Standard InChI:  InChI=1S/C29H35N5O4/c1-38-28(37)24(18-22-16-14-21(15-17-22)13-12-20-8-4-2-5-9-20)33-25(35)19-32-27(36)26(34-29(30)31)23-10-6-3-7-11-23/h2,4-5,8-9,14-17,23-24,26H,3,6-7,10-11,18-19H2,1H3,(H,32,36)(H,33,35)(H4,30,31,34)/t24-,26+/m0/s1

Standard InChI Key:  GPTIUQHAKSANDO-AZGAKELHSA-N

Associated Targets(non-human)

Il2ra Interleukin-2 receptor alpha chain (47 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: ProteinTopical: 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: 517.63Molecular Weight (Monoisotopic): 517.2689AlogP: 1.63#Rotatable Bonds: 9
Polar Surface Area: 148.90Molecular Species: BASEHBA: 5HBD: 4
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 6#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.91CX Basic pKa: 10.56CX LogP: 2.90CX LogD: 0.73
Aromatic Rings: 2Heavy Atoms: 38QED Weighted: 0.17Np Likeness Score: -0.30

References

1. Raimundo BC, Oslob JD, Braisted AC, Hyde J, McDowell RS, Randal M, Waal ND, Wilkinson J, Yu CH, Arkin MR..  (2004)  Integrating fragment assembly and biophysical methods in the chemical advancement of small-molecule antagonists of IL-2: an approach for inhibiting protein-protein interactions.,  47  (12): [PMID:15163192] [10.1021/jm049967u]

Source