rac-(4S,5R)-7-(4-Chlorobenzyl)-4-hydroxy-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonane 1,1-Dioxide

ID: ALA4744468

Chembl Id: CHEMBL4744468

PubChem CID: 139577592

Max Phase: Preclinical

Molecular Formula: C19H21ClN2O3S

Molecular Weight: 392.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S1(=O)N(c2ccccc2)C[C@H](O)[C@]12CCN(Cc1ccc(Cl)cc1)C2

Standard InChI:  InChI=1S/C19H21ClN2O3S/c20-16-8-6-15(7-9-16)12-21-11-10-19(14-21)18(23)13-22(26(19,24)25)17-4-2-1-3-5-17/h1-9,18,23H,10-14H2/t18-,19+/m0/s1

Standard InChI Key:  KNPZNXSUFBUIGL-RBUKOAKNSA-N

Alternative Forms

1. Parent:

   

   ALA4744468

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 392.91

Molecular Weight (Monoisotopic): 392.0961

AlogP: 2.50

#Rotatable Bonds: 3

Polar Surface Area: 60.85

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.42

CX Basic pKa: 6.82

CX LogP: 2.44

CX LogD: 2.34

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.87

Np Likeness Score: -0.88

References

1. Mounier L,Morel A,Ferrandez Y,Morko J,Vääräniemi J,Gilardone M,Roche D,Cherfils J,Blangy A.  (2020)  Novel 2,7-Diazaspiro[4,4]nonane Derivatives to Inhibit Mouse and Human Osteoclast Activities and Prevent Bone Loss in Ovariectomized Mice without Affecting Bone Formation.,  63  (22): [PMID:33175535] [10.1021/acs.jmedchem.0c01201]

Source

Source(1):

• Scientific Literature