7-(Benzo[b]thiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepine

ID: ALA3586309

PubChem CID: 30897313

Max Phase: Preclinical

Molecular Formula: C24H22N2O2S

Molecular Weight: 402.52

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2

Standard InChI:  InChI=1S/C24H22N2O2S/c1-27-22-12-18(21-16-29-23-7-3-2-6-20(21)23)11-19-15-26(9-10-28-24(19)22)14-17-5-4-8-25-13-17/h2-8,11-13,16H,9-10,14-15H2,1H3

Standard InChI Key:  BJCNATUOCUEACR-UHFFFAOYSA-N

Molfile:  

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    0.7805    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Associated Targets(Human)

Liver microsome (8277 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGER2 Tclin Prostanoid EP2 receptor (1730 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGER3 Tclin Prostanoid EP3 receptor (1985 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGER4 Tclin Prostanoid EP4 receptor (2181 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGER1 Tclin Prostanoid EP1 receptor (1696 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Liver microsome (4459 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ptger2 Prostanoid EP2 receptor (304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ptger2 Prostanoid EP2 receptor (114 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 402.52Molecular Weight (Monoisotopic): 402.1402AlogP: 5.37#Rotatable Bonds: 4
Polar Surface Area: 34.59Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 6.65CX LogP: 4.46CX LogD: 4.39
Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.46Np Likeness Score: -1.38

References

1. Fox BM, Beck HP, Roveto PM, Kayser F, Cheng Q, Dou H, Williamson T, Treanor J, Liu H, Jin L, Xu G, Ma J, Wang S, Olson SH..  (2015)  A selective prostaglandin E2 receptor subtype 2 (EP2) antagonist increases the macrophage-mediated clearance of amyloid-beta plaques.,  58  (13): [PMID:26061158] [10.1021/acs.jmedchem.5b00567]

Source