(1S,2R,3S,4R)-3-((3-(([1,1'-biphenyl]-4-ylmethyl)amino)-2-(furan-2-ylmethyl)-3-oxopropyl)carbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

ID: ALA5220831

Chembl Id: CHEMBL5220831

PubChem CID: 168299884

Max Phase: Preclinical

Molecular Formula: C29H30N2O6

Molecular Weight: 502.57

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccc(-c2ccccc2)cc1)C(CNC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1O2)Cc1ccco1

Standard InChI:  InChI=1S/C29H30N2O6/c32-27(30-16-18-8-10-20(11-9-18)19-5-2-1-3-6-19)21(15-22-7-4-14-36-22)17-31-28(33)25-23-12-13-24(37-23)26(25)29(34)35/h1-11,14,21,23-26H,12-13,15-17H2,(H,30,32)(H,31,33)(H,34,35)/t21?,23-,24+,25-,26+/m1/s1

Standard InChI Key:  INSGCBBKBKLHGO-HOXZTBFISA-N

Alternative Forms

  1. Parent:

    ALA5220831

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Associated Targets(Human)

Colon cancer cell line (58 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HT-29 (80576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A-431 (6446 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DU-145 (51482 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BE(2)-C (181 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MIA PaCa-2 (5949 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: 502.57Molecular Weight (Monoisotopic): 502.2104AlogP: 3.42#Rotatable Bonds: 10
Polar Surface Area: 117.87Molecular Species: ACIDHBA: 5HBD: 3
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.32CX Basic pKa: CX LogP: 2.76CX LogD: -0.19
Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.39Np Likeness Score: -0.47

References

1. Ren Y, Kinghorn AD..  (2021)  Antitumor potential of the protein phosphatase inhibitor, cantharidin, and selected derivatives.,  32  [PMID:33454654] [10.1016/j.bmc.2021.116012]

Source