ID: ALA3593871
Chembl Id: CHEMBL3593871
PubChem CID: 122182221
Max Phase: Preclinical
Molecular Formula: C19H19NO5
Molecular Weight: 341.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(C(=O)c2cccc3c2ccn3C)c(O)c(OC)c1OC
Standard InChI: InChI=1S/C19H19NO5/c1-20-9-8-11-12(6-5-7-14(11)20)16(21)13-10-15(23-2)18(24-3)19(25-4)17(13)22/h5-10,22H,1-4H3
Standard InChI Key: RQJPASTYYAJBDJ-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: 341.36 | Molecular Weight (Monoisotopic): 341.1263 | AlogP: 3.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.14 | CX Basic pKa: ┄ | CX LogP: 3.63 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: 0.01 |
| 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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