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ID: ALA4745069
Max Phase: Preclinical
Molecular Formula: C16H21Cl2NO4S2
Molecular Weight: 426.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)SCCCCCCN(O)C(=O)/C=C/c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C16H21Cl2NO4S2/c1-25(22,23)24-11-5-3-2-4-10-19(21)16(20)9-7-13-6-8-14(17)12-15(13)18/h6-9,12,21H,2-5,10-11H2,1H3/b9-7+
Standard InChI Key: FEHRNGFCIUEOAX-VQHVLOKHSA-N
Associated Targets(Human)
MMP19 Tbio Matrix metalloproteinase-19 (7 Activities)
MMP14 Tchem Matrix metalloproteinase 14 (1592 Activities)
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MMP13 Tchem Matrix metalloproteinase 13 (4133 Activities)
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MMP12 Tchem Matrix metalloproteinase 12 (1130 Activities)
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MMP9 Tchem Matrix metalloproteinase 9 (6779 Activities)
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MMP8 Tchem Matrix metalloproteinase 8 (1942 Activities)
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MMP7 Tchem Matrix metalloproteinase 7 (1073 Activities)
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MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)
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MMP2 Tchem Matrix metalloproteinase-2 (6627 Activities)
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MMP1 Tchem Matrix metalloproteinase-1 (7046 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: 426.39 | Molecular Weight (Monoisotopic): 425.0289 | AlogP: 4.48 | #Rotatable Bonds: 10 |
| Polar Surface Area: 74.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.78 | CX Basic pKa: | CX LogP: 3.97 | CX LogD: 3.95 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.20 | Np Likeness Score: -0.71 |
References
| 1. Lin L,Olson ME,Sugane T,Turner LD,Tararina MA,Nielsen AL,Kurbanov EK,Pellett S,Johnson EA,Cohen SM,Allen KN,Janda KD. (2020) Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A., 63 (19.0): [PMID:32886509] [10.1021/acs.jmedchem.0c01006] |
| 2. 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] |
Source
Source(1):