ID: ALA3798565
Chembl Id: CHEMBL3798565
PubChem CID: 86301077
Max Phase: Preclinical
Molecular Formula: C15H10N4O5S
Molecular Weight: 358.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)o2)cc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C15H10N4O5S/c20-18(21)12-6-10(7-13(8-12)19(22)23)9-25-15-17-16-14(24-15)11-4-2-1-3-5-11/h1-8H,9H2
Standard InChI Key: KFWVSWWVXUVWJL-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 358.34 | Molecular Weight (Monoisotopic): 358.0372 | AlogP: 3.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 125.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.37 | Np Likeness Score: -1.92 |
| 1. Karabanovich G, Zemanová J, Smutný T, Székely R, Šarkan M, Centárová I, Vocat A, Pávková I, Čonka P, Němeček J, Stolaříková J, Vejsová M, Vávrová K, Klimešová V, Hrabálek A, Pávek P, Cole ST, Mikušová K, Roh J.. (2016) Development of 3,5-Dinitrobenzylsulfanyl-1,3,4-oxadiazoles and Thiadiazoles as Selective Antitubercular Agents Active Against Replicating and Nonreplicating Mycobacterium tuberculosis., 59 (6): [PMID:26948407] [10.1021/acs.jmedchem.5b00608] |
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