N-((1s,3r,5R,7S)-3-carbamoyladamantan-1-yl)-3-((2-fluorophenyl)sulfonyl)thiazolidine-2-carboxamide

ID: ALA5289930

Chembl Id: CHEMBL5289930

Max Phase: Preclinical

Molecular Formula: C21H26FN3O4S2

Molecular Weight: 467.59

Names and Identifiers

Canonical SMILES:  NC(=O)C12CC3CC(CC(NC(=O)C4SCCN4S(=O)(=O)c4ccccc4F)(C3)C1)C2

Standard InChI:  InChI=1S/C21H26FN3O4S2/c22-15-3-1-2-4-16(15)31(28,29)25-5-6-30-18(25)17(26)24-21-10-13-7-14(11-21)9-20(8-13,12-21)19(23)27/h1-4,13-14,18H,5-12H2,(H2,23,27)(H,24,26)

Standard InChI Key:  ZJKDVPBHCFRRKN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289930

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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: 467.59

Molecular Weight (Monoisotopic): 467.1349

AlogP: 1.83

#Rotatable Bonds: 5

Polar Surface Area: 109.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.38

CX Basic pKa: ┄

CX LogP: 1.55

CX LogD: 1.55

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.69

Np Likeness Score: -1.35

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