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ID: ALA100584
Max Phase: Preclinical
Molecular Formula: C26H25ClN4O4
Molecular Weight: 492.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NO)C(CCn1nnc2ccccc2c1=O)COCCc1ccc(-c2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C26H25ClN4O4/c27-22-11-9-20(10-12-22)19-7-5-18(6-8-19)14-16-35-17-21(25(32)29-34)13-15-31-26(33)23-3-1-2-4-24(23)28-30-31/h1-12,21,34H,13-17H2,(H,29,32)
Standard InChI Key: IFHBUYGFCSEHIF-UHFFFAOYSA-N
Associated Targets(Human)
MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)
MMP2 Tchem Matrix metalloproteinase-2 (6627 Activities)
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MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)
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MMP9 Tchem Matrix metalloproteinase 9 (6779 Activities)
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MMP13 Tchem Matrix metalloproteinase 13 (4133 Activities)
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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: 492.96 | Molecular Weight (Monoisotopic): 492.1564 | AlogP: 3.88 | #Rotatable Bonds: 10 |
| Polar Surface Area: 106.34 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.85 | CX Basic pKa: | CX LogP: 5.38 | CX LogD: 5.36 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.20 | Np Likeness Score: -1.05 |
References
| 1. Chollet AM, Le Diguarher T, Murray L, Bertrand M, Tucker GC, Sabatini M, Pierré A, Atassi G, Bonnet J, Casara P.. (2001) General synthesis of alpha-substituted 3-bisaryloxy propionic acid derivatives as specific MMP inhibitors., 11 (3): [PMID:11212095] [10.1016/s0960-894x(00)00646-6] |
| 2. Mondal S, Adhikari N, Banerjee S, Amin SA, Jha T.. (2020) Matrix metalloproteinase-9 (MMP-9) and its inhibitors in cancer: A minireview., 194 [PMID:32224379] [10.1016/j.ejmech.2020.112260] |
Source
Source(1):