ID: ALA1326833
Chembl Id: CHEMBL1326833
PubChem CID: 2930652
Max Phase: Preclinical
Molecular Formula: C21H16O7
Molecular Weight: 380.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(OC)c(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)c1
Standard InChI: InChI=1S/C21H16O7/c1-26-10-3-4-18(27-2)11(5-10)21-12-6-14(22)16(24)8-19(12)28-20-9-17(25)15(23)7-13(20)21/h3-9,22-24H,1-2H3
Standard InChI Key: BPHDPFDYLPFBTP-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 |
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| Molecular Weight: 380.35 | Molecular Weight (Monoisotopic): 380.0896 | AlogP: 3.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.36 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.49 | CX Basic pKa: 2.21 | CX LogP: 2.49 | CX LogD: 1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.37 | Np Likeness Score: 0.84 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
