6-(8-fluorodibenzo[b,e][1,4]oxazepin-5(11H)-ylsulfonyl)-4,4-dimethyl-1H-benzo[d][1,3]oxazine-2(4H)-thione

ID: ALA3775473

Chembl Id: CHEMBL3775473

PubChem CID: 127029884

Max Phase: Preclinical

Molecular Formula: C23H19FN2O4S2

Molecular Weight: 470.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)OC(=S)Nc2ccc(S(=O)(=O)N3c4ccccc4COc4cc(F)ccc43)cc21

Standard InChI:  InChI=1S/C23H19FN2O4S2/c1-23(2)17-12-16(8-9-18(17)25-22(31)30-23)32(27,28)26-19-6-4-3-5-14(19)13-29-21-11-15(24)7-10-20(21)26/h3-12H,13H2,1-2H3,(H,25,31)

Standard InChI Key:  AXXQTTPUMYEBOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3775473

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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: 470.55

Molecular Weight (Monoisotopic): 470.0770

AlogP: 5.21

#Rotatable Bonds: 2

Polar Surface Area: 67.87

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.40

CX Basic pKa: ┄

CX LogP: 5.27

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -0.59

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