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ID: ALA1985678
Max Phase: Preclinical
Molecular Formula: C26H28N6O2
Molecular Weight: 456.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c(NC4CC4)ncnc32)O1
Standard InChI: InChI=1S/C26H28N6O2/c33-15-22-13-31(12-18-6-8-20(9-7-18)19-4-2-1-3-5-19)14-23(34-22)32-17-29-24-25(30-21-10-11-21)27-16-28-26(24)32/h1-9,16-17,21-23,33H,10-15H2,(H,27,28,30)/t22-,23+/m0/s1
Standard InChI Key: CKZJCJNCRINYHZ-XZOQPEGZSA-N
Associated Targets(Human)
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 230 Activities
Ataxin-2 54410 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Parathyroid hormone receptor 47172 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: 456.55 | Molecular Weight (Monoisotopic): 456.2274 | AlogP: 3.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.33 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.56 | CX LogP: 3.33 | CX LogD: 3.27 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: -0.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):