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ID: ALA3213262
Max Phase: Preclinical
Molecular Formula: C15H10BrClN2O3
Molecular Weight: 381.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1cccc(Br)c1
Standard InChI: InChI=1S/C15H10BrClN2O3/c16-11-3-1-2-9(4-11)15(20)19-18-7-10-5-13-14(6-12(10)17)22-8-21-13/h1-7H,8H2,(H,19,20)/b18-7+
Standard InChI Key: NHPCTDWZSFKTJL-CNHKJKLMSA-N
Associated Targets(Human)
Ras-related protein Rab-9A 22488 Activities
Histone acetyltransferase GCN5 14285 Activities
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Associated Targets(non-human)
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: 381.61 | Molecular Weight (Monoisotopic): 379.9563 | AlogP: 3.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.31 | CX Basic pKa: 0.07 | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: -1.67 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):