N-[5-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-3-phenylpropanamide

ID: ALA4449714

Chembl Id: CHEMBL4449714

PubChem CID: 155520743

Max Phase: Preclinical

Molecular Formula: C29H34BNO4

Molecular Weight: 471.41

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(OCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(NC(=O)CCc2ccccc2)c1

Standard InChI:  InChI=1S/C29H34BNO4/c1-21-11-17-26(25(19-21)31-27(32)18-14-22-9-7-6-8-10-22)33-20-23-12-15-24(16-13-23)30-34-28(2,3)29(4,5)35-30/h6-13,15-17,19H,14,18,20H2,1-5H3,(H,31,32)

Standard InChI Key:  WGQVFQREAQFSJQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4449714

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Associated Targets(Human)

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Atf6 Cyclic AMP-dependent transcription factor ATF-6 alpha (16 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: 471.41Molecular Weight (Monoisotopic): 471.2581AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Palmer JE, Brietske BM, Bate TC, Blackwood EA, Garg M, Glembotski CC, Cooley CB..  (2020)  Reactive Oxygen Species (ROS)-Activatable Prodrug for Selective Activation of ATF6 after Ischemia/Reperfusion Injury.,  11  (3): [PMID:32184959] [10.1021/acsmedchemlett.9b00299]

Source