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ID: ALA2435253
Max Phase: Preclinical
Molecular Formula: C21H14O4
Molecular Weight: 330.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(O)c3c(c2)C(=O)c2ccccc2C3=O)cc1
Standard InChI: InChI=1S/C21H14O4/c1-25-14-8-6-12(7-9-14)13-10-17-19(18(22)11-13)21(24)16-5-3-2-4-15(16)20(17)23/h2-11,22H,1H3
Standard InChI Key: IKJTUFNNQOTRJW-UHFFFAOYSA-N
Associated Targets(non-human)
Salmonella typhimurium 15756 Activities
Mycobacterium tuberculosis 203094 Activities
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Mycobacterium ulcerans 136 Activities
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Mycobacterium avium subsp. paratuberculosis 238 Activities
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Mycobacterium tuberculosis variant bovis 1746 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: 330.34 | Molecular Weight (Monoisotopic): 330.0892 | AlogP: 3.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.06 | CX Basic pKa: | CX LogP: 4.75 | CX LogD: 4.67 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: 0.57 |
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):