ID: ALA3593873
Chembl Id: CHEMBL3593873
PubChem CID: 122182223
Max Phase: Preclinical
Molecular Formula: C19H19NO6
Molecular Weight: 357.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3O)c[nH]c2c1
Standard InChI: InChI=1S/C19H19NO6/c1-23-10-5-6-11-13(9-20-14(11)7-10)16(21)12-8-15(24-2)18(25-3)19(26-4)17(12)22/h5-9,20,22H,1-4H3
Standard InChI Key: MGNUPKWPPHHAMF-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: 357.36 | Molecular Weight (Monoisotopic): 357.1212 | AlogP: 3.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.12 | CX Basic pKa: ┄ | CX LogP: 3.25 | CX LogD: 3.17 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: 0.37 |
| 1. Lee HY, Chang CY, Lai MJ, Chuang HY, Kuo CC, Chang CY, Chang JY, Liou JP.. (2015) Antimitotic and antivascular activity of heteroaroyl-2-hydroxy-3,4,5-trimethoxybenzenes., 23 (15): [PMID:26160020] [10.1016/j.bmc.2015.06.043] |
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