6-((3-fluorodibenzo[b,e]oxepin-11(6H)-ylidene)methyl)-1'-methyl-2-oxospiro[indoline-3,4'-piperidine]1'-oxide

ID: ALA3774852

Chembl Id: CHEMBL3774852

PubChem CID: 127031152

Max Phase: Preclinical

Molecular Formula: C28H25FN2O3

Molecular Weight: 456.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+]1([O-])CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12

Standard InChI:  InChI=1S/C28H25FN2O3/c1-31(33)12-10-28(11-13-31)24-9-6-18(15-25(24)30-27(28)32)14-23-21-5-3-2-4-19(21)17-34-26-16-20(29)7-8-22(23)26/h2-9,14-16H,10-13,17H2,1H3,(H,30,32)/b23-14+

Standard InChI Key:  SPOXLGWYPOBCPZ-OEAKJJBVSA-N

Alternative Forms

1. Parent:

   

   ALA3774852

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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: 456.52

Molecular Weight (Monoisotopic): 456.1849

AlogP: 5.24

#Rotatable Bonds: 1

Polar Surface Area: 61.39

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.12

CX Basic pKa: 4.26

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: 0.20

References

1. Lotesta SD, Marcus AP, Zheng Y, Leftheris K, Noto PB, Meng S, Kandpal G, Chen G, Zhou J, McKeever B, Bukhtiyarov Y, Zhao Y, Lala DS, Singh SB, McGeehan GM..  (2016)  Identification of spirooxindole and dibenzoxazepine motifs as potent mineralocorticoid receptor antagonists.,  24  (6): [PMID:26897089] [10.1016/j.bmc.2016.02.014]

Source

Source(1):

• Scientific Literature