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ID: ALA2006760
Max Phase: Preclinical
Molecular Formula: C21H25BrN2O
Molecular Weight: 401.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cc2c(C(C)(C)C)nc3c(C)cc(Br)cn23)c(C)c1
Standard InChI: InChI=1S/C21H25BrN2O/c1-13-10-17(25-6)8-7-15(13)11-18-19(21(3,4)5)23-20-14(2)9-16(22)12-24(18)20/h7-10,12H,11H2,1-6H3
Standard InChI Key: POEUTIQNUQHJNT-UHFFFAOYSA-N
Associated Targets(Human)
Polyadenylate-binding protein 1 2615 Activities
Ataxin-2 54410 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Rap guanine nucleotide exchange factor 3 15528 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: 401.35 | Molecular Weight (Monoisotopic): 400.1150 | AlogP: 5.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.35 | CX LogP: 6.18 | CX LogD: 6.15 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -0.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):