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ID: ALA4796183
Max Phase: Preclinical
Molecular Formula: C35H32N4O3
Molecular Weight: 556.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C35H32N4O3/c1-24(42-23-25-10-4-2-5-11-25)33(21-36)39-35(41)32(20-29-22-37-31-15-9-8-14-30(29)31)38-34(40)28-18-16-27(17-19-28)26-12-6-3-7-13-26/h2-19,22,24,32-33,37H,20,23H2,1H3,(H,38,40)(H,39,41)/t24-,32+,33-/m1/s1
Standard InChI Key: PTRZTFYDEIPOBW-JQTYSHOSSA-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: 556.67 | Molecular Weight (Monoisotopic): 556.2474 | AlogP: 5.79 | #Rotatable Bonds: 11 |
| Polar Surface Area: 107.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.75 | CX Basic pKa: | CX LogP: 5.76 | CX LogD: 5.76 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.19 | Np Likeness Score: -0.33 |
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):