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ID: ALA1349275
Max Phase: Preclinical
Molecular Formula: C18H20BrNO4
Molecular Weight: 394.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)Nc2cccc(C)c2C)c(Br)c(OC)c1OC
Standard InChI: InChI=1S/C18H20BrNO4/c1-10-7-6-8-13(11(10)2)20-18(21)12-9-14(22-3)16(23-4)17(24-5)15(12)19/h6-9H,1-5H3,(H,20,21)
Standard InChI Key: PINPTZKYYUFVID-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 394.27 | Molecular Weight (Monoisotopic): 393.0576 | AlogP: 4.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.39 | CX LogD: 4.39 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -0.86 |
References
| 1. PubChem BioAssay data set, |
