(1r,3s,5R,7S)-3-(2-(1,1-dioxido-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl)acetamido)adamantane-1-carboxamide

ID: ALA5280689

Chembl Id: CHEMBL5280689

Max Phase: Preclinical

Molecular Formula: C22H27Cl3N4O4S

Molecular Weight: 549.91

Names and Identifiers

Canonical SMILES:  NC(=O)C12CC3CC(CC(NC(=O)CN4CCCN(c5c(Cl)cc(Cl)cc5Cl)S4(=O)=O)(C3)C1)C2

Standard InChI:  InChI=1S/C22H27Cl3N4O4S/c23-15-5-16(24)19(17(25)6-15)29-3-1-2-28(34(29,32)33)11-18(30)27-22-9-13-4-14(10-22)8-21(7-13,12-22)20(26)31/h5-6,13-14H,1-4,7-12H2,(H2,26,31)(H,27,30)

Standard InChI Key:  ICWXHBYNGUWUCV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280689

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 549.91

Molecular Weight (Monoisotopic): 548.0819

AlogP: 3.34

#Rotatable Bonds: 5

Polar Surface Area: 112.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.93

CX LogD: 1.93

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.59

Np Likeness Score: -1.16

References

1. Chuanxin Z, Shengzheng W, Lei D, Duoli X, Jin L, Fuzeng R, Aiping L, Ge Z..  (2020)  Progress in 11β-HSD1 inhibitors for the treatment of metabolic diseases: A comprehensive guide to their chemical structure diversity in drug development.,  191  [PMID:32088493] [10.1016/j.ejmech.2020.112134]

Source

Source(1):

• Scientific Literature