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ID: ALA2143601
Max Phase: Preclinical
Molecular Formula: C21H18BrNO4
Molecular Weight: 428.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)COc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(C)=O
Standard InChI: InChI=1S/C21H18BrNO4/c1-3-26-18(25)12-27-21-19(13(2)24)20(14-7-5-4-6-8-14)16-11-15(22)9-10-17(16)23-21/h4-11H,3,12H2,1-2H3
Standard InChI Key: YLQSFMGQHNLGBV-UHFFFAOYSA-N
Associated Targets(Human)
Glycoprotein hormones alpha chain 29278 Activities
DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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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 |
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Mechanisms of Action
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Properties
| Molecular Weight: 428.28 | Molecular Weight (Monoisotopic): 427.0419 | AlogP: 4.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.81 | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: -0.72 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):