| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA332025
Max Phase: Preclinical
Molecular Formula: C22H23N3O5
Molecular Weight: 409.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(Cc1ccccc1)C(=O)NC1C(=O)N2CCO[C@@H]12)OCc1ccccc1
Standard InChI: InChI=1S/C22H23N3O5/c26-19(24-18-20(27)25-11-12-29-21(18)25)17(13-15-7-3-1-4-8-15)23-22(28)30-14-16-9-5-2-6-10-16/h1-10,17-18,21H,11-14H2,(H,23,28)(H,24,26)/t17?,18?,21-/m0/s1
Standard InChI Key: VYRSXJDNPISAMG-NGICGMGXSA-N
Associated Targets(Human)
CTSK Tchem Cathepsin K (3011 Activities)
Associated Targets(non-human)
Ctsl Cathepsin L (33 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
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: 409.44 | Molecular Weight (Monoisotopic): 409.1638 | AlogP: 1.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.77 | CX Basic pKa: | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -0.10 |
References
| 1. Zhou NE, Kaleta J, Purisima E, Menard R, Micetich RG, Singh R.. (2002) 6-Acylamino-penam derivatives: synthesis and inhibition of cathepsins B, L, K, and S., 12 (23): [PMID:12419374] [10.1016/s0960-894x(02)00766-7] |
Source
Source(1):