4-((9-Chloro-7-(5-fluoro-1H-indol-1-yl)-2,3-dihydrobenzo[f]-[1,4]oxazepin-4(5H)-yl)methyl)pyridin-2(1H)-one

ID: ALA3586360

Chembl Id: CHEMBL3586360

PubChem CID: 56927669

Max Phase: Preclinical

Molecular Formula: C23H19ClFN3O2

Molecular Weight: 423.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)cc[nH]1

Standard InChI:  InChI=1S/C23H19ClFN3O2/c24-20-12-19(28-6-4-16-10-18(25)1-2-21(16)28)11-17-14-27(7-8-30-23(17)20)13-15-3-5-26-22(29)9-15/h1-6,9-12H,7-8,13-14H2,(H,26,29)

Standard InChI Key:  JCMBXRJQNVPHIQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3586360

   4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 423.88

Molecular Weight (Monoisotopic): 423.1150

AlogP: 4.51

#Rotatable Bonds: 3

Polar Surface Area: 50.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.31

CX Basic pKa: 6.97

CX LogP: 3.81

CX LogD: 3.67

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.63

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

Source(1):

• Scientific Literature