Methyl 2-((1S,5R,8S,8aS)-1-(2-benzamidoacetamido)-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl)acrylate

ID: ALA4527859

PubChem CID: 155544428

Max Phase: Preclinical

Molecular Formula: C25H30N2O5

Molecular Weight: 438.52

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@H]2NC(=O)CNC(=O)c2ccccc2)C1

Standard InChI:  InChI=1S/C25H30N2O5/c1-14-10-11-18(15(2)25(31)32-4)12-19-16(3)23(29)22(21(14)19)27-20(28)13-26-24(30)17-8-6-5-7-9-17/h5-9,14,18,21-22H,2,10-13H2,1,3-4H3,(H,26,30)(H,27,28)/t14-,18+,21-,22-/m0/s1

Standard InChI Key:  KOJXRDJHJCVQIE-IZFJRYAXSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4527859

    ---

Associated Targets(non-human)

Influenza B virus (2113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Influenza A virus H3N2 (588 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Influenza A virus (11224 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDCK (10148 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: 438.52Molecular Weight (Monoisotopic): 438.2155AlogP: 2.58#Rotatable Bonds: 6
Polar Surface Area: 101.57Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 12.50CX Basic pKa: CX LogP: 3.03CX LogD: 3.03
Aromatic Rings: 1Heavy Atoms: 32QED Weighted: 0.53Np Likeness Score: 0.48

References

1. Li G, Obul M, Zhao JY, Liu GY, Lu W, Aisa HA..  (2019)  Novel amides modified rupestonic acid derivatives as anti-influenza virus reagents.,  29  (19): [PMID:31439378] [10.1016/j.bmcl.2019.08.009]

Source