(1r,3s,5R,7S)-3-(1-(((2-fluoro-N-methylphenyl)sulfonamido)methyl)cyclopropane-1-carboxamido)adamantane-1-carboxamide

ID: ALA5289716

Chembl Id: CHEMBL5289716

Max Phase: Preclinical

Molecular Formula: C23H30FN3O4S

Molecular Weight: 463.58

Names and Identifiers

Canonical SMILES:  CN(CC1(C(=O)NC23CC4CC(C2)CC(C(N)=O)(C4)C3)CC1)S(=O)(=O)c1ccccc1F

Standard InChI:  InChI=1S/C23H30FN3O4S/c1-27(32(30,31)18-5-3-2-4-17(18)24)14-21(6-7-21)20(29)26-23-11-15-8-16(12-23)10-22(9-15,13-23)19(25)28/h2-5,15-16H,6-14H2,1H3,(H2,25,28)(H,26,29)

Standard InChI Key:  VEFHANPSESBAGN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289716

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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: 463.58

Molecular Weight (Monoisotopic): 463.1941

AlogP: 2.17

#Rotatable Bonds: 7

Polar Surface Area: 109.57

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.29

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.65

Np Likeness Score: -1.18

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