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ID: ALA5090517
Max Phase: Preclinical
Molecular Formula: C10H11NO3S
Molecular Weight: 225.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCS)Nc1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C10H11NO3S/c12-9(4-5-15)11-8-3-1-2-7(6-8)10(13)14/h1-3,6,15H,4-5H2,(H,11,12)(H,13,14)
Standard InChI Key: IMJQVWNXOWQSPB-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase-1 7046 Activities
Matrix metalloproteinase-2 6627 Activities
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Matrix metalloproteinase 3 3433 Activities
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Matrix metalloproteinase 7 1073 Activities
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Matrix metalloproteinase 8 1942 Activities
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Matrix metalloproteinase 14 1592 Activities
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ADAM17 3550 Activities
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HepG2 196354 Activities
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HEK293 82097 Activities
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A549 127892 Activities
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Associated Targets(non-human)
BlaVIM-1 79 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Klebsiella pneumoniae 43867 Activities
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Enterobacter cloacae 7976 Activities
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Serratia marcescens 3237 Activities
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Acinetobacter baumannii 41033 Activities
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Streptococcus pneumoniae 31063 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: 225.27 | Molecular Weight (Monoisotopic): 225.0460 | AlogP: 1.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.92 | CX Basic pKa: | CX LogP: 1.54 | CX LogD: -1.66 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.68 | Np Likeness Score: -1.19 |
References
| 1. Kaya C, Konstantinović J, Kany AM, Andreas A, Kramer JS, Brunst S, Weizel L, Rotter MJ, Frank D, Yahiaoui S, Müller R, Hartmann RW, Haupenthal J, Proschak E, Wichelhaus TA, Hirsch AKH.. (2022) N-Aryl Mercaptopropionamides as Broad-Spectrum Inhibitors of Metallo-β-Lactamases., 65 (5.0): [PMID:35188771] [10.1021/acs.jmedchem.1c01755] |
Source
Source(1):