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ID: ALA2437173
Max Phase: Preclinical
Molecular Formula: C21H18ClN3OS
Molecular Weight: 395.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NNC(=S)NCc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C21H18ClN3OS/c22-19-12-10-18(11-13-19)20(26)24-25-21(27)23-14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-13H,14H2,(H,24,26)(H2,23,25,27)
Standard InChI Key: AFVPDILULRQOIN-UHFFFAOYSA-N
Associated Targets(Human)
ADAMTS4 425 Activities
ADAMTS5 711 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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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: 395.92 | Molecular Weight (Monoisotopic): 395.0859 | AlogP: 4.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.16 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.78 | CX Basic pKa: | CX LogP: 4.99 | CX LogD: 4.99 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -1.65 |
References
| 1. Maingot L, Elbakali J, Dumont J, Bosc D, Cousaert N, Urban A, Deglane G, Villoutreix B, Nagase H, Sperandio O, Leroux F, Deprez B, Deprez-Poulain R.. (2013) Aggrecanase-2 inhibitors based on the acylthiosemicarbazide zinc-binding group., 69 [PMID:24044937] [10.1016/j.ejmech.2013.08.027] |
Source
Source(1):