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ID: ALA4848357
Max Phase: Preclinical
Molecular Formula: C20H20FN3O5S
Molecular Weight: 433.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCCCC2)c(F)c1
Standard InChI: InChI=1S/C20H20FN3O5S/c1-29-20(28)23-17(26)14-7-10-30-18(14)22-16(25)12-5-6-13(15(21)11-12)19(27)24-8-3-2-4-9-24/h5-7,10-11H,2-4,8-9H2,1H3,(H,22,25)(H,23,26,28)
Standard InChI Key: BLVFDYYCDQRPTN-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: 433.46 | Molecular Weight (Monoisotopic): 433.1108 | AlogP: 3.26 | #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: 3.41 | CX LogD: 2.19 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.77 | Np Likeness Score: -2.05 |
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):