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ID: ALA4865471
Max Phase: Preclinical
Molecular Formula: C20H21N3O5S
Molecular Weight: 415.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCCCC2)cc1
Standard InChI: InChI=1S/C20H21N3O5S/c1-28-20(27)22-17(25)15-9-12-29-18(15)21-16(24)13-5-7-14(8-6-13)19(26)23-10-3-2-4-11-23/h5-9,12H,2-4,10-11H2,1H3,(H,21,24)(H,22,25,27)
Standard InChI Key: HBXACXQRFJZTFF-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
HERG 29587 Activities
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Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
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Vero 26788 Activities
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FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase 247 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: 415.47 | Molecular Weight (Monoisotopic): 415.1202 | AlogP: 3.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.81 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.11 | CX Basic pKa: | CX LogP: 3.27 | CX LogD: 2.05 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.80 | Np Likeness Score: -1.72 |
References
| 1. Wang P, Batt SM, Wang B, Fu L, Qin R, Lu Y, Li G, Besra GS, Huang H.. (2021) Discovery of Novel Thiophene-arylamide Derivatives as DprE1 Inhibitors with Potent Antimycobacterial Activities., 64 (9.0): [PMID:33852302] [10.1021/acs.jmedchem.1c00263] |
| 2. Qin R, Wang P, Wang B, Fu L, Batt SM, Besra GS, Wu C, Wang Y, Huang H, Lu Y, Li G.. (2022) Identification of thiophene-benzenesulfonamide derivatives for the treatment of multidrug-resistant tuberculosis., 231 [PMID:35101648] [10.1016/j.ejmech.2022.114145] |
Source
Source(1):