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(R)-2-((R)-2-(4-fluoro-1H-indole-2-carboxamido)-3-(4-hydroxy-3-iodophenyl)propanamido)-5-guanidinopentanoic acid ID: ALA4871406
Chembl Id: CHEMBL4871406
PubChem CID: 164620327
Max Phase: Preclinical
Molecular Formula: C24H26FIN6O5
Molecular Weight: 624.41
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccc(O)c(I)c1)NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)O
Standard InChI: InChI=1S/C24H26FIN6O5/c25-14-3-1-4-16-13(14)11-19(30-16)22(35)32-18(10-12-6-7-20(33)15(26)9-12)21(34)31-17(23(36)37)5-2-8-29-24(27)28/h1,3-4,6-7,9,11,17-18,30,33H,2,5,8,10H2,(H,31,34)(H,32,35)(H,36,37)(H4,27,28,29)/t17-,18-/m1/s1
Standard InChI Key: ZJRVNTQPMGMJOH-QZTJIDSGSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 624.41Molecular Weight (Monoisotopic): 624.0993AlogP: 1.79#Rotatable Bonds: 11Polar Surface Area: 193.42Molecular Species: ZWITTERIONHBA: 5HBD: 8#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 9#RO5 Violations (Lipinski): 3CX Acidic pKa: 3.30CX Basic pKa: 11.77CX LogP: 0.44CX LogD: 0.40Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.07Np Likeness Score: -0.19
References 1. Gironda-Martínez A, Gorre ÉMD, Prati L, Gosalbes JF, Dakhel S, Cazzamalli S, Samain F, Donckele EJ, Neri D.. (2021) Identification and Validation of New Interleukin-2 Ligands Using DNA-Encoded Libraries., 64 (23.0): [PMID:34821503 ] [10.1021/acs.jmedchem.1c01693 ]