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ID: ALA2142014
Max Phase: Preclinical
Molecular Formula: C17H16BrNO4
Molecular Weight: 378.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc(Br)cc2)c1C
Standard InChI: InChI=1S/C17H16BrNO4/c1-9-15(11(3)20)10(2)19-16(9)17(22)23-8-14(21)12-4-6-13(18)7-5-12/h4-7,19H,8H2,1-3H3
Standard InChI Key: CHMCVYYKXFGPOZ-UHFFFAOYSA-N
Associated Targets(Human)
Photoreceptor-specific nuclear receptor 502 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Alpha trans-inducing protein (VP16) 945 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 378.22 | Molecular Weight (Monoisotopic): 377.0263 | AlogP: 3.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.16 | CX Basic pKa: | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -1.18 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):