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ID: ALA230556
Max Phase: Preclinical
Molecular Formula: C13H12N2O2
Molecular Weight: 228.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCc1cc(-c2ncc(O)cn2)ccc1O
Standard InChI: InChI=1S/C13H12N2O2/c1-2-3-9-6-10(4-5-12(9)17)13-14-7-11(16)8-15-13/h2,4-8,16-17H,1,3H2
Standard InChI Key: GJTAFQAKQZNDGA-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
Associated Targets(non-human)
SVR 53 Activities
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Human immunodeficiency virus 1 70413 Activities
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Vero 26788 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: 228.25 | Molecular Weight (Monoisotopic): 228.0899 | AlogP: 2.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.44 | CX Basic pKa: 1.71 | CX LogP: 2.92 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: 0.19 |
References
| 1. Amblard F, Govindarajan B, Lefkove B, Rapp KL, Detorio M, Arbiser JL, Schinazi RF.. (2007) Synthesis, cytotoxicity, and antiviral activities of new neolignans related to honokiol and magnolol., 17 (16): [PMID:17587572] [10.1016/j.bmcl.2007.06.024] |
Source
Source(1):