ID: ALA4100203
Chembl Id: CHEMBL4100203
PubChem CID: 132575136
Max Phase: Preclinical
Molecular Formula: C16H16O3
Molecular Weight: 256.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1
Standard InChI: InChI=1S/C16H16O3/c1-3-12-4-6-13(7-5-12)8-9-14-10-15(18-2)11-16(17)19-14/h4-11H,3H2,1-2H3/b9-8+
Standard InChI Key: LMRRGBQMWMMOLF-CMDGGOBGSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 256.30 | Molecular Weight (Monoisotopic): 256.1099 | AlogP: 3.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: 0.38 |
| 1. Kumagai M, Nishikawa K, Mishima T, Yoshida I, Ide M, Koizumi K, Nakamura M, Morimoto Y.. (2017) Synthesis of novel 5,6-dehydrokawain analogs as osteogenic inducers and their action mechanisms., 27 (11): [PMID:28427810] [10.1016/j.bmcl.2017.04.016] |
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