N4-((1R,5S,6r)-3-Oxabicyclo[3.1.0]hexan-6-yl)-6-((S)-methoxy-(phenyl)methyl)-N2-methylpyridine-2,4-dicarboxamide

ID: ALA4868170

Chembl Id: CHEMBL4868170

PubChem CID: 138571804

Max Phase: Preclinical

Molecular Formula: C21H23N3O4

Molecular Weight: 381.43

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc(C(OC)c2ccccc2)n1

Standard InChI:  InChI=1S/C21H23N3O4/c1-22-21(26)17-9-13(20(25)24-18-14-10-28-11-15(14)18)8-16(23-17)19(27-2)12-6-4-3-5-7-12/h3-9,14-15,18-19H,10-11H2,1-2H3,(H,22,26)(H,24,25)/t14-,15+,18+,19?

Standard InChI Key:  XRABYUHHDSKQAA-CJRSANABSA-N

Alternative Forms

  1. Parent:

    ALA4868170

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Associated Targets(Human)

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Blood (2950 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: 381.43Molecular Weight (Monoisotopic): 381.1689AlogP: 1.55#Rotatable Bonds: 6
Polar Surface Area: 89.55Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 13.40CX Basic pKa: CX LogP: 0.75CX LogD: 0.75
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.79Np Likeness Score: -0.32

References

1. Harrison LA, Atkinson SJ, Bassil A, Chung CW, Grandi P, Gray JRJ, Levernier E, Lewis A, Lugo D, Messenger C, Michon AM, Mitchell DJ, Preston A, Prinjha RK, Rioja I, Seal JT, Taylor S, Wall ID, Watson RJ, Woolven JM, Demont EH..  (2021)  Identification of a Series of N-Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins.,  64  (15.0): [PMID:34232650] [10.1021/acs.jmedchem.0c02155]

Source