| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1242960
Max Phase: Preclinical
Molecular Formula: C27H36N8O5
Molecular Weight: 552.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)ncnc21
Standard InChI: InChI=1S/C27H36N8O5/c1-4-19(22(36)26(38)29-11-8-12-35-16-32-21-23(28)30-15-31-24(21)35)33-25(37)20(13-17(2)3)34-27(39)40-14-18-9-6-5-7-10-18/h5-7,9-10,15-17,19-20H,4,8,11-14H2,1-3H3,(H,29,38)(H,33,37)(H,34,39)(H2,28,30,31)/t19?,20-/m0/s1
Standard InChI Key: YMCBLPZMUVVYPZ-ANYOKISRSA-N
Associated Targets(Human)
Cathepsin B 3822 Activities
Associated Targets(non-human)
Calpain 1 219 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Calpain 2 1172 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Brain 4203 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 |
|---|
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: 552.64 | Molecular Weight (Monoisotopic): 552.2809 | AlogP: 1.72 | #Rotatable Bonds: 14 |
| Polar Surface Area: 183.22 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.32 | CX Basic pKa: 5.15 | CX LogP: 2.11 | CX LogD: 2.11 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.17 | Np Likeness Score: -0.60 |
References
| 1. Ovat A, Li ZZ, Hampton CY, Asress SA, Fernández FM, Glass JD, Powers JC.. (2010) Peptidyl alpha-ketoamides with nucleobases, methylpiperazine, and dimethylaminoalkyl substituents as calpain inhibitors., 53 (17): [PMID:20690647] [10.1021/jm901221v] |
Source
Source(1):