(R)-7-(Ethylsulfonyl)-1,3,5-trimethyl-1H-benzo[d]azepin-2(3H)-one

ID: ALA5219077

Chembl Id: CHEMBL5219077

PubChem CID: 168298918

Max Phase: Preclinical

Molecular Formula: C15H19NO3S

Molecular Weight: 293.39

Associated Items:

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)c1ccc2c(c1)C(C)=CN(C)C(=O)[C@@H]2C

Standard InChI:  InChI=1S/C15H19NO3S/c1-5-20(18,19)12-6-7-13-11(3)15(17)16(4)9-10(2)14(13)8-12/h6-9,11H,5H2,1-4H3/t11-/m1/s1

Standard InChI Key:  XHIMPAXJFAVERQ-LLVKDONJSA-N

Alternative Forms

  1. Parent:

    ALA5219077

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Associated Targets(Human)

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCL2 Tchem C-C motif chemokine 2 (131 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: 293.39Molecular Weight (Monoisotopic): 293.1086AlogP: 2.42#Rotatable Bonds: 2
Polar Surface Area: 54.45Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 1.58CX LogD: 1.58
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.84Np Likeness Score: -0.66

References

1. Humphreys PG, Anderson NA, Bamborough P, Baxter A, Chung CW, Cookson R, Craggs PD, Dalton T, Fournier JCL, Gordon LJ, Gray HF, Gray MW, Gregory R, Hirst DJ, Jamieson C, Jones KL, Kessedjian H, Lugo D, McGonagle G, Patel VK, Patten C, Poole DL, Prinjha RK, Ramirez-Molina C, Rioja I, Seal G, Stafford KAJ, Shah RR, Tape D, Theodoulou NH, Tomlinson L, Ukuser S, Wall ID, Wellaway N, White G..  (2022)  Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432.,  65  (22.0): [PMID:36378954] [10.1021/acs.jmedchem.2c01102]

Source