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ID: ALA5180878
Max Phase: Preclinical
Molecular Formula: C18H15N3O4S2
Molecular Weight: 401.47
Associated Items:
Representations
Canonical SMILES: O=C(NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1)OCC1CC1
Standard InChI: InChI=1S/C18H15N3O4S2/c22-14(21-18(24)25-9-10-5-6-10)11-7-8-26-16(11)20-15(23)17-19-12-3-1-2-4-13(12)27-17/h1-4,7-8,10H,5-6,9H2,(H,20,23)(H,21,22,24)
Standard InChI Key: GPCKZJLDZHFRIV-UHFFFAOYSA-N
Associated Targets(non-human)
FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase 247 Activities
Mycobacterium tuberculosis 203094 Activities
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Mycobacterium tuberculosis variant bovis 1746 Activities
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Mycolicibacterium smegmatis 8003 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 401.47 | Molecular Weight (Monoisotopic): 401.0504 | AlogP: 3.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.39 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.07 | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 3.17 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -2.06 |
References
| 1. Liu J, Dai H, Wang B, Liu H, Tian Z, Zhang Y.. (2022) Exploring disordered loops in DprE1 provides a functional site to combat drug-resistance in Mycobacterium strains., 227 [PMID:34700267] [10.1016/j.ejmech.2021.113932] |
Source
Source(1):