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ID: ALA5266873
Max Phase: Preclinical
Molecular Formula: C29H33N5O3
Molecular Weight: 499.62
Associated Items:
Representations
Canonical SMILES: N#Cc1ccccc1N1CCN(C[C@H](O)COC[C@H](Cc2ccccc2)NC(=O)c2ccncc2)CC1
Standard InChI: InChI=1S/C29H33N5O3/c30-19-25-8-4-5-9-28(25)34-16-14-33(15-17-34)20-27(35)22-37-21-26(18-23-6-2-1-3-7-23)32-29(36)24-10-12-31-13-11-24/h1-13,26-27,35H,14-18,20-22H2,(H,32,36)/t26-,27-/m0/s1
Standard InChI Key: JEJVZDGRLIYMOS-SVBPBHIXSA-N
Associated Targets(Human)
Cathepsin L 3852 Activities
Cathepsin S 3285 Activities
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Cathepsin B 3822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cathepsin K 3011 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 499.62 | Molecular Weight (Monoisotopic): 499.2583 | AlogP: 2.49 | #Rotatable Bonds: 11 |
| Polar Surface Area: 101.72 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.86 | CX Basic pKa: 7.47 | CX LogP: 2.84 | CX LogD: 2.50 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.42 | Np Likeness Score: -1.14 |
References
| 1. Huang H, Zhang Y, Xu X, Liu Y, Zhao J, Ma L, Lei J, Ge W, Li N, Ma E, Li Y, Yuan L.. (2023) Design and synthesis of dual cathepsin L and S inhibitors and antimetastatic activity evaluation in pancreatic cancer cells., 80 [PMID:36427655] [10.1016/j.bmcl.2022.129087] |
Source
Source(1):