| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4744468
Max Phase: Preclinical
Molecular Formula: C19H21ClN2O3S
Molecular Weight: 392.91
Molecule Type: Unknown
Associated Items:
Representations
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
Associated Targets(Human)
Dedicator of cytokinesis protein 5 21 Activities
Triple functional domain protein 3 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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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: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| 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):