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ID: ALA2144687
Max Phase: Preclinical
Molecular Formula: C21H24BrN3O2
Molecular Weight: 430.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@H]1CN(Cc2cccnc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1
Standard InChI: InChI=1S/C21H24BrN3O2/c1-2-4-16-14-25(13-15-5-3-10-23-12-15)21(27)19(16)11-20(26)24-18-8-6-17(22)7-9-18/h3,5-10,12,16,19H,2,4,11,13-14H2,1H3,(H,24,26)/t16-,19+/m0/s1
Standard InChI Key: ZTZQJSHNMZMNTG-QFBILLFUSA-N
Associated Targets(Human)
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Methionyl-tRNA synthetase, putative 498 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: 430.35 | Molecular Weight (Monoisotopic): 429.1052 | AlogP: 4.25 | #Rotatable Bonds: 7 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.81 | CX LogP: 3.28 | CX LogD: 3.27 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -0.99 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):