| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA204046
Max Phase: Preclinical
Molecular Formula: C28H36N4O6S
Molecular Weight: 556.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)C(C)(C)NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@H]1CCOC1O
Standard InChI: InChI=1S/C28H36N4O6S/c1-16(2)13-21(25(34)30-19-11-12-37-26(19)35)31-27(36)28(3,4)32-24(33)15-38-17-9-10-23-20(14-17)29-18-7-5-6-8-22(18)39-23/h5-10,14,16,19,21,26,29,35H,11-13,15H2,1-4H3,(H,30,34)(H,31,36)(H,32,33)/t19-,21-,26?/m0/s1
Standard InChI Key: AHEDBTSELMBNTN-GOADRSPRSA-N
Associated Targets(Human)
CAPNS1 Tbio Calpain 1 (176 Activities)
CTSB Tchem Cathepsin B (3822 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CASP3 Tchem Caspase-3 (3632 Activities)
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Associated Targets(non-human)
Alpha-chymotrypsin (819 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: 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: 556.69 | Molecular Weight (Monoisotopic): 556.2356 | AlogP: 2.92 | #Rotatable Bonds: 10 |
| Polar Surface Area: 138.02 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.48 | CX Basic pKa: | CX LogP: 2.52 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.26 | Np Likeness Score: -0.58 |
References
| 1. Auvin S, Pignol B, Navet E, Troadec M, Carré D, Camara J, Bigg D, Chabrier PE.. (2006) Novel dual inhibitors of calpain and lipid peroxidation with enhanced cellular activity., 16 (6): [PMID:16380258] [10.1016/j.bmcl.2005.12.036] |
Source
Source(1):