ID: ALA1548890
Chembl Id: CHEMBL1548890
Cas Number: 1164457-99-1
PubChem CID: 7309015
Max Phase: Preclinical
Molecular Formula: C21H18O6
Molecular Weight: 366.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C\C(=O)c2c(O)ccc3c(C)cc(=O)oc23)cc1OC
Standard InChI: InChI=1S/C21H18O6/c1-12-10-19(24)27-21-14(12)6-8-16(23)20(21)15(22)7-4-13-5-9-17(25-2)18(11-13)26-3/h4-11,23H,1-3H3/b7-4-
Standard InChI Key: UJNOJIPDRNVLCM-DAXSKMNVSA-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 |
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| Molecular Weight: 366.37 | Molecular Weight (Monoisotopic): 366.1103 | AlogP: 3.72 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.97 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.63 | CX Basic pKa: ┄ | CX LogP: 4.03 | CX LogD: 2.41 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: 0.51 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
