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ID: ALA4858566
Max Phase: Preclinical
Molecular Formula: C21H22FN3O5S
Molecular Weight: 447.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCCCC2)c(F)c1
Standard InChI: InChI=1S/C21H22FN3O5S/c1-2-30-21(29)24-18(27)15-8-11-31-19(15)23-17(26)13-6-7-14(16(22)12-13)20(28)25-9-4-3-5-10-25/h6-8,11-12H,2-5,9-10H2,1H3,(H,23,26)(H,24,27,29)
Standard InChI Key: PNOOOMHQKQUFNR-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: 447.49 | Molecular Weight (Monoisotopic): 447.1264 | AlogP: 3.65 | #Rotatable Bonds: 5 |
| 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: 6.08 | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.73 | Np Likeness Score: -2.07 |
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] |
Source
Source(1):