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ID: ALA4214012
Max Phase: Preclinical
Molecular Formula: C13H14O5
Molecular Weight: 250.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)CC1(O)CC(=O)c2c(C)cc(O)cc2O1
Standard InChI: InChI=1S/C13H14O5/c1-7-3-9(15)4-11-12(7)10(16)6-13(17,18-11)5-8(2)14/h3-4,15,17H,5-6H2,1-2H3
Standard InChI Key: RMPWJHGWNLSRQT-UHFFFAOYSA-N
Associated Targets(non-human)
Transcription factor p65 175 Activities
RAW264.7 28094 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: 250.25 | Molecular Weight (Monoisotopic): 250.0841 | AlogP: 1.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.88 | CX Basic pKa: | CX LogP: 1.44 | CX LogD: 1.31 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: 1.36 |
References
| 1. Ma J, Cao B, Chen X, Xu M, Bi X, Guan P, Jiang Y, Xu J, Han L, Huang X.. (2018) Violacin A, a new chromanone produced by Streptomyces violaceoruber and its anti-inflammatory activity., 28 (5): [PMID:29426772] [10.1016/j.bmcl.2018.01.051] |
Source
Source(1):