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ID: ALA3648415
Max Phase: Preclinical
Molecular Formula: C22H28N2O4
Molecular Weight: 384.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(CC1CCCCC1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21)c1ccccc1
Standard InChI: InChI=1S/C22H28N2O4/c25-18-14-28-19-11-12-24(20(18)19)22(27)17(13-15-7-3-1-4-8-15)23-21(26)16-9-5-2-6-10-16/h2,5-6,9-10,15,17,19-20H,1,3-4,7-8,11-14H2,(H,23,26)/t17?,19-,20-/m1/s1
Standard InChI Key: ZDRBMNHVJWTCNG-IPNZSQQUSA-N
Associated Targets(Human)
CTSB Tchem Cathepsin B (3822 Activities)
CTSV Tchem Cathepsin L2 (273 Activities)
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CTSL Tclin Cathepsin L (3852 Activities)
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CTSS Tchem Cathepsin S (3285 Activities)
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CTSK Tchem Cathepsin K (3011 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: 384.48 | Molecular Weight (Monoisotopic): 384.2049 | AlogP: 2.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.85 | Np Likeness Score: 0.08 |
References
| 1. (2013) Furo[3, 2-B] pyrrol-3-ones as cathespin S inhibitors, |
Source
Source(1):