(E)-4-methoxy-2-(3,4-dihydroxybenzylidene)-4-oxobutanoic acid
ID: ALA1945881
Chembl Id: CHEMBL1945881
PubChem CID: 57390741
Max Phase: Preclinical
Molecular Formula: C12H12O6
Molecular Weight: 252.22
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COC(=O)C/C(=C\c1ccc(O)c(O)c1)C(=O)O
Standard InChI: InChI=1S/C12H12O6/c1-18-11(15)6-8(12(16)17)4-7-2-3-9(13)10(14)5-7/h2-5,13-14H,6H2,1H3,(H,16,17)/b8-4+
Standard InChI Key: GRXZRSFMMJBTSZ-XBXARRHUSA-N
Alternative Forms
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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Calculated Properties
| Molecular Weight: 252.22 | Molecular Weight (Monoisotopic): 252.0634 | AlogP: 1.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.06 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.38 | CX Basic pKa: ┄ | CX LogP: 1.19 | CX LogD: -2.22 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.42 | Np Likeness Score: 1.10 |
References
| 1. Dixit P, Chillara R, Khedgikar V, Gautam J, Kushwaha P, Kumar A, Singh D, Trivedi R, Maurya R.. (2012) Constituents of Dalbergia sissoo Roxb. leaves with osteogenic activity., 22 (2): [PMID:22212722] [10.1016/j.bmcl.2011.12.036] |
Source
Source(1):