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ID: ALA1542876
Max Phase: Preclinical
Molecular Formula: C13H7BrClF3N4
Molecular Weight: 391.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn2cc(-c3ncc(C(F)(F)F)cc3Cl)cnc2c1Br
Standard InChI: InChI=1S/C13H7BrClF3N4/c1-6-10(14)12-20-3-7(5-22(12)21-6)11-9(15)2-8(4-19-11)13(16,17)18/h2-5H,1H3
Standard InChI Key: KEYMZPDWDIJUGF-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Signal transducer and activator of transcription 3 3313 Activities
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Signal transducer and activator of transcription 1-alpha/beta 808 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Niemann-Pick C1 protein 18985 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Sentrin-specific protease 8 1687 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Sentrin-specific protease 7 1073 Activities
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Sentrin-specific protease 6 1074 Activities
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DNA polymerase iota 116820 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Caspase-3 3632 Activities
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HEK293 82097 Activities
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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Luciferase 1637 Activities
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Inositol monophosphatase 1 16203 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 391.58 | Molecular Weight (Monoisotopic): 389.9495 | AlogP: 4.53 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.78 | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: -1.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):