1'-(2-(dimethylamino)acetyl)-6-((3-fluorodibenzo[b,e]oxepin-11(6H)-ylidene)methyl)spiro[indoline-3,4'-piperidin]-2-one

ID: ALA3775389

Chembl Id: CHEMBL3775389

PubChem CID: 127029882

Max Phase: Preclinical

Molecular Formula: C31H30FN3O3

Molecular Weight: 511.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CC(=O)N1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12

Standard InChI:  InChI=1S/C31H30FN3O3/c1-34(2)18-29(36)35-13-11-31(12-14-35)26-10-7-20(16-27(26)33-30(31)37)15-25-23-6-4-3-5-21(23)19-38-28-17-22(32)8-9-24(25)28/h3-10,15-17H,11-14,18-19H2,1-2H3,(H,33,37)/b25-15+

Standard InChI Key:  BYMHEMITBJZMDH-MFKUBSTISA-N

Alternative Forms

1. Parent:

   

   ALA3775389

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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: 511.60

Molecular Weight (Monoisotopic): 511.2271

AlogP: 4.68

#Rotatable Bonds: 3

Polar Surface Area: 61.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.14

CX Basic pKa: 7.50

CX LogP: 4.04

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.55

Np Likeness Score: -0.49

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