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ID: ALA1509755
Max Phase: Preclinical
Molecular Formula: C23H14BrN5O3
Molecular Weight: 488.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2c(NC(=O)c3ccc(Br)o3)c(C#N)c3nc4ccccc4nc32)cc1
Standard InChI: InChI=1S/C23H14BrN5O3/c1-31-14-8-6-13(7-9-14)29-21(28-23(30)18-10-11-19(24)32-18)15(12-25)20-22(29)27-17-5-3-2-4-16(17)26-20/h2-11H,1H3,(H,28,30)
Standard InChI Key: XFENZWARCAUGLQ-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Prelamin-A/C 36751 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Bloom syndrome protein 4248 Activities
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DNA polymerase beta 23632 Activities
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SUMO-activating enzyme 861 Activities
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Cellular tumor antigen p53 48468 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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SUMO E1/E2 116 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Ephrin type-A receptor 4 273 Activities
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Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 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: 488.30 | Molecular Weight (Monoisotopic): 487.0280 | AlogP: 5.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.01 | CX Basic pKa: | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -1.73 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):