(2S,3S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxy-ethyl]-1,2,4-oxadiazol-5-yl]-3-oxo-propyl]carbamoylamino]-3-hydroxy-butanoic acid

ID: ALA5268408

Chembl Id: CHEMBL5268408

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-/m0/s1

Standard InChI Key:  HFOBENSCBRZVSP-TYQACLPBSA-N

Alternative Forms

  1. Parent:

    ALA5268408

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Associated Targets(Human)

CD274 Tclin Programmed cell death 1 ligand 1 (299 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
VSIR Tbio V-type immunoglobulin domain-containing suppressor of T-cell activation (14 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Splenocyte (1641 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: 360.33Molecular Weight (Monoisotopic): 360.1393AlogP: -2.89#Rotatable Bonds: 9
Polar Surface Area: 226.92Molecular Species: ACIDHBA: 9HBD: 7
#RO5 Violations: 1HBA (Lipinski): 13HBD (Lipinski): 9#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.50CX Basic pKa: 6.97CX LogP: -5.95CX LogD: -6.43
Aromatic Rings: 1Heavy Atoms: 25QED Weighted: 0.24Np Likeness Score: -0.60

References

1. Wu C, Cao X, Zhang X..  (2021)  VISTA inhibitors in cancer immunotherapy: a short perspective on recent progresses.,  12  (10.0): [PMID:34778768] [10.1039/D1MD00185J]

Source