N-(4,7-Dihydroxy-2-oxo-2H-chromen-3-yl)-4-hydroxy-3-isopentylbenzamide

ID: ALA4845679

Chembl Id: CHEMBL4845679

PubChem CID: 164609589

Max Phase: Preclinical

Molecular Formula: C21H21NO6

Molecular Weight: 383.40

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)CCc1cc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)ccc1O

Standard InChI:  InChI=1S/C21H21NO6/c1-11(2)3-4-12-9-13(5-8-16(12)24)20(26)22-18-19(25)15-7-6-14(23)10-17(15)28-21(18)27/h5-11,23-25H,3-4H2,1-2H3,(H,22,26)

Standard InChI Key:  WPIRBZPDSLMOJS-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4845679

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Associated Targets(Human)

MAP1LC3B Tbio Microtubule-associated proteins 1A/1B light chain 3B (114 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAP1LC3A Tbio Microtubule-associated proteins 1A/1B light chain 3A (108 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

Calculated Properties

Molecular Weight: 383.40Molecular Weight (Monoisotopic): 383.1369AlogP: 3.75#Rotatable Bonds: 5
Polar Surface Area: 120.00Molecular Species: ACIDHBA: 6HBD: 4
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 5.52CX Basic pKa: CX LogP: 3.35CX LogD: 1.38
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.50Np Likeness Score: 0.36

References

1. Hartmann M, Huber J, Kramer JS, Heering J, Pietsch L, Stark H, Odadzic D, Bischoff I, Fürst R, Schröder M, Akutsu M, Chaikuad A, Dötsch V, Knapp S, Biondi RM, Rogov VV, Proschak E..  (2021)  Demonstrating Ligandability of the LC3A and LC3B Adapter Interface.,  64  (7.0): [PMID:33769048] [10.1021/acs.jmedchem.0c01564]

Source