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ID: ALA4761825
Max Phase: Preclinical
Molecular Formula: C15H20Cl2N2O5S2
Molecular Weight: 443.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)SCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C15H20Cl2N2O5S2/c1-26(23,24)25-6-2-5-18-14(20)7-10(8-15(21)19-22)12-4-3-11(16)9-13(12)17/h3-4,9-10,22H,2,5-8H2,1H3,(H,18,20)(H,19,21)
Standard InChI Key: SJAXWQDRHLFICZ-UHFFFAOYSA-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: 443.37 | Molecular Weight (Monoisotopic): 442.0191 | AlogP: 2.56 | #Rotatable Bonds: 10 |
| Polar Surface Area: 112.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.90 | CX Basic pKa: | CX LogP: 1.08 | CX LogD: 1.07 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.22 | Np Likeness Score: -0.85 |
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] |
Source
Source(1):