(2R,3S,4R,5R,6R)-5-acetamido-2-(acetoxymethyl)-6-((S)-3-acrylamido-4-oxo-4-(propylamino)butanamido)tetrahydro-2H-pyran-3,4-diyldiacetate

ID: ALA5084680

Chembl Id: CHEMBL5084680

PubChem CID: 152494050

Max Phase: Preclinical

Molecular Formula: C24H36N4O11

Molecular Weight: 556.57

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C=CC(=O)N[C@@H](CC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)C(=O)NCCC

Standard InChI:  InChI=1S/C24H36N4O11/c1-7-9-25-23(35)16(27-18(33)8-2)10-19(34)28-24-20(26-12(3)29)22(38-15(6)32)21(37-14(5)31)17(39-24)11-36-13(4)30/h8,16-17,20-22,24H,2,7,9-11H2,1,3-6H3,(H,25,35)(H,26,29)(H,27,33)(H,28,34)/t16-,17+,20+,21+,22+,24+/m0/s1

Standard InChI Key:  YCBBYIACFLQVNZ-DRYJMCQGSA-N

Alternative Forms

  1. Parent:

    ALA5084680

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Associated Targets(Human)

UACC-257 (46019 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-MEL-2 (46422 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NGLY1 Tbio Peptide-N(4)-(N-acetyl-beta-glucosaminyl)asparagine amidase (35 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 556.57Molecular Weight (Monoisotopic): 556.2381AlogP: -1.65#Rotatable Bonds: 13
Polar Surface Area: 204.53Molecular Species: NEUTRALHBA: 11HBD: 4
#RO5 Violations: 2HBA (Lipinski): 15HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.58CX Basic pKa: CX LogP: -2.31CX LogD: -2.31
Aromatic Rings: Heavy Atoms: 39QED Weighted: 0.11Np Likeness Score: 0.60

References

1.  (2021)  Inhibition of ngly1 for the treatment of cancer, 

Source