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(2S,3R)-2-(3-((S)-3-amino-1-(3-((S)-1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl)-3-oxopropyl)ureido)-3-hydroxybutanoic acid ID: ALA5169494
Chembl Id: CHEMBL5169494
PubChem CID: 168269344
Max Phase: Preclinical
Molecular Formula: C12H20N6O7
Molecular Weight: 360.33
Associated Items:
Names and Identifiers Canonical SMILES: C[C@@H](O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nc([C@H](N)CO)no1)C(=O)O
Standard InChI: InChI=1S/C12H20N6O7/c1-4(20)8(11(22)23)16-12(24)15-6(2-7(14)21)10-17-9(18-25-10)5(13)3-19/h4-6,8,19-20H,2-3,13H2,1H3,(H2,14,21)(H,22,23)(H2,15,16,24)/t4-,5-,6+,8+/m1/s1
Standard InChI Key: HFOBENSCBRZVSP-NRFSWKIWSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 360.33Molecular Weight (Monoisotopic): 360.1393AlogP: -2.89#Rotatable Bonds: 9Polar Surface Area: 226.92Molecular Species: ACIDHBA: 9HBD: 7#RO5 Violations: 1HBA (Lipinski): 13HBD (Lipinski): 9#RO5 Violations (Lipinski): 2CX Acidic pKa: 3.50CX Basic pKa: 6.97CX LogP: -5.95CX LogD: -6.43Aromatic Rings: 1Heavy Atoms: 25QED Weighted: 0.24Np Likeness Score: -0.60
References 1. Zheng S, Zhang K, Zhang X, Xiao Y, Wang T, Jiang S.. (2022) Development of Inhibitors Targeting the V-Domain Ig Suppressor of T Cell Activation Signal Pathway., 65 (18.0): [PMID:36083840 ] [10.1021/acs.jmedchem.2c00803 ]