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ID: ALA2435275
Max Phase: Preclinical
Molecular Formula: C21H12N2O
Molecular Weight: 308.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2-c2nccc3nc(-c4ccccc4)cc1c23
Standard InChI: InChI=1S/C21H12N2O/c24-21-15-9-5-4-8-14(15)20-19-16(21)12-18(13-6-2-1-3-7-13)23-17(19)10-11-22-20/h1-12H
Standard InChI Key: XUPPSCMZGDHWMX-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium ulcerans 136 Activities
Mycobacterium avium subsp. paratuberculosis 238 Activities
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Mycobacterium tuberculosis variant bovis 1746 Activities
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Mycobacterium tuberculosis 203094 Activities
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Molecule Features
| 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 |
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: 308.34 | Molecular Weight (Monoisotopic): 308.0950 | AlogP: 4.51 | #Rotatable Bonds: 1 |
| Polar Surface Area: 42.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.49 | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.46 | Np Likeness Score: -0.15 |
References
| 1. Claes P, Cappoen D, Mbala BM, Jacobs J, Mertens B, Mathys V, Verschaeve L, Huygen K, De Kimpe N.. (2013) Synthesis and antimycobacterial activity of analogues of the bioactive natural products sampangine and cleistopholine., 67 [PMID:23850570] [10.1016/j.ejmech.2013.06.010] |
Source
Source(1):