ID: ALA1570573
Chembl Id: CHEMBL1570573
PubChem CID: 16759460
Max Phase: Preclinical
Molecular Formula: C18H14O6
Molecular Weight: 326.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(OC(=O)c2ccco2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O
Standard InChI: InChI=1S/C18H14O6/c1-18(24-17(21)13-3-2-6-22-13)15(19)8-11-7-14(10-4-5-10)23-9-12(11)16(18)20/h2-3,6-10H,4-5H2,1H3
Standard InChI Key: RPKPRQGWDHATHB-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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| Molecular Weight: 326.30 | Molecular Weight (Monoisotopic): 326.0790 | AlogP: 2.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.34 | CX LogD: 2.34 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: 1.83 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
