ID: ALA1410640
Chembl Id: CHEMBL1410640
PubChem CID: 16759469
Max Phase: Preclinical
Molecular Formula: C20H18O8
Molecular Weight: 386.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3ccco3)C(=O)C2=CO1
Standard InChI: InChI=1S/C20H18O8/c1-20(28-19(24)15-6-4-8-26-15)16(21)10-12-9-13(5-3-7-17(22)25-2)27-11-14(12)18(20)23/h4,6,8-11H,3,5,7H2,1-2H3
Standard InChI Key: VXTFOXNJJNKZLC-UHFFFAOYSA-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: 386.36 | Molecular Weight (Monoisotopic): 386.1002 | AlogP: 2.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.11 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: 1.44 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
