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ID: ALA3214194
Max Phase: Preclinical
Molecular Formula: C17H16BrN3O3
Molecular Weight: 390.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C/c1ccc(O)cc1
Standard InChI: InChI=1S/C17H16BrN3O3/c18-13-3-5-14(6-4-13)20-16(23)9-10-17(24)21-19-11-12-1-7-15(22)8-2-12/h1-8,11,22H,9-10H2,(H,20,23)(H,21,24)/b19-11+
Standard InChI Key: ZJPAYPSPNHWGLS-YBFXNURJSA-N
Associated Targets(Human)
HepG2 196354 Activities
Glucagon-like peptide 1 receptor 111429 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 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: 390.24 | Molecular Weight (Monoisotopic): 389.0375 | AlogP: 3.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.11 | CX Basic pKa: 1.77 | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.52 | Np Likeness Score: -1.41 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):