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ID: ALA113706
Max Phase: Preclinical
Molecular Formula: C20H21N3O6S2
Molecular Weight: 463.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H](Cc1cccs1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
Standard InChI: InChI=1S/C20H21N3O6S2/c24-17(22-16-18(25)23-8-10-31(27,28)19(16)23)15(11-14-7-4-9-30-14)21-20(26)29-12-13-5-2-1-3-6-13/h1-7,9,15-16,19H,8,10-12H2,(H,21,26)(H,22,24)/t15-,16+,19-/m0/s1
Standard InChI Key: YAGNDONYTVCOFN-FCEWJHQRSA-N
Associated Targets(Human)
CTSB Tchem Cathepsin B (3822 Activities)
CTSK Tchem Cathepsin K (3011 Activities)
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CTSS Tchem Cathepsin S (3285 Activities)
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Associated Targets(non-human)
Ctsl Cathepsin L (33 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: 463.54 | Molecular Weight (Monoisotopic): 463.0872 | AlogP: 0.67 | #Rotatable Bonds: 7 |
| Polar Surface Area: 121.88 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.45 | CX Basic pKa: | CX LogP: 0.79 | CX LogD: 0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: -0.87 |
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):