| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281168
Max Phase: Preclinical
Molecular Formula: C16H21ClN2O4
Molecular Weight: 340.81
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=O)C(CCC(=O)O)NC(=O)Cc1ccc(Cl)cc1
Standard InChI: InChI=1S/C16H21ClN2O4/c1-10(2)18-16(23)13(7-8-15(21)22)19-14(20)9-11-3-5-12(17)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)
Standard InChI Key: SMQXKBNCLJJGJJ-UHFFFAOYSA-N
Associated Targets(Human)
Jurkat E6.1 134 Activities
U-937 7138 Activities
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MOLT-4 49676 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: 340.81 | Molecular Weight (Monoisotopic): 340.1190 | AlogP: 1.76 | #Rotatable Bonds: 8 |
| Polar Surface Area: 95.50 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.29 | CX Basic pKa: | CX LogP: 1.52 | CX LogD: -1.46 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -0.60 |
References
| 1. Das S, Amin SA, Jha T.. (2021) Inhibitors of gelatinases (MMP-2 and MMP-9) for the management of hematological malignancies., 223 [PMID:34157437] [10.1016/j.ejmech.2021.113623] |
Source
Source(1):