6-((3-fluorodibenzo[b,e]oxepin-11(6H)-ylidene)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one

ID: ALA3775752

Chembl Id: CHEMBL3775752

PubChem CID: 118796369

Max Phase: Preclinical

Molecular Formula: C23H16FNO3

Molecular Weight: 373.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1COc2ccc(/C=C3\c4ccccc4COc4cc(F)ccc43)cc2N1

Standard InChI:  InChI=1S/C23H16FNO3/c24-16-6-7-18-19(17-4-2-1-3-15(17)12-27-22(18)11-16)9-14-5-8-21-20(10-14)25-23(26)13-28-21/h1-11H,12-13H2,(H,25,26)/b19-9+

Standard InChI Key:  IGQHIUNZKLGBMZ-DJKKODMXSA-N

Alternative Forms

1. Parent:

   

   ALA3775752

   ---

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: 373.38

Molecular Weight (Monoisotopic): 373.1114

AlogP: 4.64

#Rotatable Bonds: 1

Polar Surface Area: 47.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.57

CX Basic pKa: ┄

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -0.60

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