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ID: ALA4784441
Max Phase: Preclinical
Molecular Formula: C33H30BrN3O3
Molecular Weight: 596.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C33H30BrN3O3/c1-23(40-22-24-9-4-2-5-10-24)31(21-35)37-33(39)30(20-25-11-8-14-29(34)19-25)36-32(38)28-17-15-27(16-18-28)26-12-6-3-7-13-26/h2-19,23,30-31H,20,22H2,1H3,(H,36,38)(H,37,39)/t23-,30+,31-/m1/s1
Standard InChI Key: UTSLRMVPWTVVQV-YYSPBGNDSA-N
Associated Targets(Human)
Cathepsin B 3822 Activities
Cathepsin K 3011 Activities
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Cathepsin L 3852 Activities
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Cathepsin S 3285 Activities
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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 |
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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: 596.53 | Molecular Weight (Monoisotopic): 595.1471 | AlogP: 6.07 | #Rotatable Bonds: 11 |
| Polar Surface Area: 91.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.46 | CX Basic pKa: | CX LogP: 6.43 | CX LogD: 6.43 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.22 | Np Likeness Score: -0.47 |
References
| 1. Cianni L,Rocho FDR,Bonatto V,Martins FCP,Lameira J,Leitão A,Montanari CA,Shamim A. (2021) Design, synthesis and stepwise optimization of nitrile-based inhibitors of cathepsins B and L., 29 [PMID:33254069] [10.1016/j.bmc.2020.115827] |
Source
Source(1):