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ID: ALA2385865
Max Phase: Preclinical
Molecular Formula: C12H13NO2
Molecular Weight: 203.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c(C)c2cc(C)ncc12
Standard InChI: InChI=1S/C12H13NO2/c1-7-4-9-8(2)11(14)5-12(15-3)10(9)6-13-7/h4-6,14H,1-3H3
Standard InChI Key: UBELMBVSZFQTKZ-UHFFFAOYSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
Streptococcus pneumoniae 31063 Activities
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Staphylococcus aureus 210822 Activities
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L5178Y 1809 Activities
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Molecule Features
| Natural Product: Yes | 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: 203.24 | Molecular Weight (Monoisotopic): 203.0946 | AlogP: 2.57 | #Rotatable Bonds: 1 |
| Polar Surface Area: 42.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.06 | CX Basic pKa: 7.38 | CX LogP: 1.77 | CX LogD: 1.61 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.77 | Np Likeness Score: 0.87 |
References
| 1. El-Neketi M, Ebrahim W, Lin W, Gedara S, Badria F, Saad HE, Lai D, Proksch P.. (2013) Alkaloids and polyketides from Penicillium citrinum, an endophyte isolated from the Moroccan plant Ceratonia siliqua., 76 (6): [PMID:23713692] [10.1021/np4001366] |
Source
Source(1):