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ID: ALA4776429
Max Phase: Preclinical
Molecular Formula: C14H15Cl2IN2O3
Molecular Weight: 457.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CI)NCCCN(O)C(=O)/C=C/c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C14H15Cl2IN2O3/c15-11-4-2-10(12(16)8-11)3-5-14(21)19(22)7-1-6-18-13(20)9-17/h2-5,8,22H,1,6-7,9H2,(H,18,20)/b5-3+
Standard InChI Key: CCHCDQCRSRIDGM-HWKANZROSA-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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MMP7 Tchem Matrix metalloproteinase 7 (1073 Activities)
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MMP8 Tchem Matrix metalloproteinase 8 (1942 Activities)
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MMP12 Tchem Matrix metalloproteinase 12 (1130 Activities)
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MMP13 Tchem Matrix metalloproteinase 13 (4133 Activities)
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MMP14 Tchem Matrix metalloproteinase 14 (1592 Activities)
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MMP19 Tbio Matrix metalloproteinase-19 (7 Activities)
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HEK293 (82097 Activities)
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Associated Targets(non-human)
botA Botulinum neurotoxin type A (1303 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 457.10 | Molecular Weight (Monoisotopic): 455.9504 | AlogP: 3.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.77 | CX Basic pKa: | CX LogP: 2.79 | CX LogD: 2.77 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.17 | Np Likeness Score: -0.85 |
References
| 1. Turner, Lewis D., Nielsen, Alexander L., Lin, Lucy, Pellett, Sabine, Sugane, Takashi, Olson, Margaret E., Johnson, Eric A., Janda, Kim D.. (2021) Irreversible inhibition of BoNT/A protease: proximity-driven reactivity contingent upon a bifunctional approach, 12 (6.0): [PMID:34223161] [10.1039/d1md00089f] |
| 2. Patel EN, Turner LD, Hixon MS, Janda KD.. (2022) Identification of Slow-Binding Inhibitors of the BoNT/A Protease., 13 (4.0): [PMID:35450355] [10.1021/acsmedchemlett.2c00028] |
Source
Source(1):