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ID: ALA5283504
Max Phase: Preclinical
Molecular Formula: C29H33BrN4O4S
Molecular Weight: 613.58
Associated Items:
Representations
Canonical SMILES: N#Cc1ccccc1N1CCN(C[C@@H](O)COC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1
Standard InChI: InChI=1S/C29H33BrN4O4S/c30-25-10-12-28(13-11-25)39(36,37)32-26(18-23-6-2-1-3-7-23)21-38-22-27(35)20-33-14-16-34(17-15-33)29-9-5-4-8-24(29)19-31/h1-13,26-27,32,35H,14-18,20-22H2/t26-,27-/m1/s1
Standard InChI Key: QSUSOTUHCHGTAN-KAYWLYCHSA-N
Associated Targets(Human)
CTSL Tclin Cathepsin L (3852 Activities)
CTSS Tchem Cathepsin S (3285 Activities)
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CTSB Tchem Cathepsin B (3822 Activities)
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CTSK Tchem Cathepsin K (3011 Activities)
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BXPC-3 (2997 Activities)
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PANC-1 (6144 Activities)
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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: 613.58 | Molecular Weight (Monoisotopic): 612.1406 | AlogP: 3.41 | #Rotatable Bonds: 12 |
| Polar Surface Area: 105.90 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.61 | CX Basic pKa: 7.47 | CX LogP: 4.58 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.32 | Np Likeness Score: -1.31 |
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):