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ID: ALA1393788
Max Phase: Preclinical
Molecular Formula: C24H20BrN3O2
Molecular Weight: 462.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CCNC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12
Standard InChI: InChI=1S/C24H20BrN3O2/c1-30-23-5-3-2-4-17(23)10-13-27-24(29)20-15-22(16-8-11-26-12-9-16)28-21-7-6-18(25)14-19(20)21/h2-9,11-12,14-15H,10,13H2,1H3,(H,27,29)
Standard InChI Key: YDUGUCMWXUKPFU-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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Protein-tyrosine phosphatase LC-PTP 886 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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HEK293 82097 Activities
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Geminin 128009 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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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
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Plasmodium falciparum 966862 Activities
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Protein Wnt-3a 429 Activities
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Zinc finger protein GLI1 501 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: 462.35 | Molecular Weight (Monoisotopic): 461.0739 | AlogP: 5.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.11 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.17 | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -1.23 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):