ID: ALA321854
Chembl Id: CHEMBL321854
PubChem CID: 34115570
Max Phase: Preclinical
Molecular Formula: C20H14N4
Molecular Weight: 310.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc2c(Nc3ccc4[nH]cnc4c3)c3ccccc3nc2c1
Standard InChI: InChI=1S/C20H14N4/c1-3-7-16-14(5-1)20(15-6-2-4-8-17(15)24-16)23-13-9-10-18-19(11-13)22-12-21-18/h1-12H,(H,21,22)(H,23,24)
Standard InChI Key: AWWLLYZAVROLLZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 310.36 | Molecular Weight (Monoisotopic): 310.1218 | AlogP: 5.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.60 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.98 | CX Basic pKa: 8.50 | CX LogP: 4.23 | CX LogD: 3.10 |
| Aromatic Rings: 5 | Heavy Atoms: 24 | QED Weighted: 0.45 | Np Likeness Score: -0.99 |
| 1. Bosc N, Felix E, Gardner JMF, Mills J, Timmerman M, Asveld D, Rensen K, Mukherjee P, Das R, Chenu E, Besson D, Burrows JN, Duffy J, Laleu B, Guantai EM, Leach AR.. (2023) MAIP: An Open-Source Tool to Enrich High-Throughput Screening Output and Identify Novel, Druglike Molecules with Antimalarial Activity., 14 (12): [PMID:38116432] [10.1021/acsmedchemlett.3c00369] |
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