6-((3-fluorodibenzo[b,e]oxepin-11(6H)-ylidene)methyl)spiro[indoline-3,4'-piperidin]-2-one hydrochloride

ID: ALA3775816

Chembl Id: CHEMBL3775816

PubChem CID: 127029885

Max Phase: Preclinical

Molecular Formula: C27H24ClFN2O2

Molecular Weight: 426.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C1Nc2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2C12CCNCC2

Standard InChI:  InChI=1S/C27H23FN2O2.ClH/c28-19-6-7-21-22(20-4-2-1-3-18(20)16-32-25(21)15-19)13-17-5-8-23-24(14-17)30-26(31)27(23)9-11-29-12-10-27;/h1-8,13-15,29H,9-12,16H2,(H,30,31);1H/b22-13+;

Standard InChI Key:  UDNYNGAZSRXBTA-PNAHYYPNSA-N

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: 426.49

Molecular Weight (Monoisotopic): 426.1744

AlogP: 4.88

#Rotatable Bonds: 1

Polar Surface Area: 50.36

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.14

CX Basic pKa: 9.80

CX LogP: 4.54

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: 0.08

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