rac-(4S,5R)-7-(3,4-Dichlorobenzyl)-4-hydroxy-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonane 1,1-Dioxide

ID: ALA4752328

Chembl Id: CHEMBL4752328

PubChem CID: 139577594

Max Phase: Preclinical

Molecular Formula: C19H20Cl2N2O3S

Molecular Weight: 427.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S1(=O)N(c2ccccc2)C[C@H](O)[C@]12CCN(Cc1ccc(Cl)c(Cl)c1)C2

Standard InChI:  InChI=1S/C19H20Cl2N2O3S/c20-16-7-6-14(10-17(16)21)11-22-9-8-19(13-22)18(24)12-23(27(19,25)26)15-4-2-1-3-5-15/h1-7,10,18,24H,8-9,11-13H2/t18-,19+/m0/s1

Standard InChI Key:  JNVNZYPKNHVNMU-RBUKOAKNSA-N

Alternative Forms

1. Parent:

   

   ALA4752328

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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: 427.35

Molecular Weight (Monoisotopic): 426.0572

AlogP: 3.15

#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: 6.24

CX LogP: 3.05

CX LogD: 3.02

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.82

Np Likeness Score: -1.01

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