ID: ALA2368648
Chembl Id: CHEMBL2368648
PubChem CID: 73355987
Max Phase: Preclinical
Molecular Formula: C19H23ClN4O4
Molecular Weight: 307.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[n+]1c2ccccc2nc2ccc(NC3CCCCC3N)cc21.[O-][Cl+3]([O-])([O-])[O-]
Standard InChI: InChI=1S/C19H22N4.ClHO4/c1-23-18-9-5-4-8-16(18)22-17-11-10-13(12-19(17)23)21-15-7-3-2-6-14(15)20;2-1(3,4)5/h4-5,8-12,14-15H,2-3,6-7,20H2,1H3;(H,2,3,4,5)
Standard InChI Key: MIEBVKYVSCBTPR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 307.42 | Molecular Weight (Monoisotopic): 307.1917 | AlogP: 2.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.82 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.92 | CX LogP: -1.51 | CX LogD: -3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -0.13 |
| 1. Plouffe D, Brinker A, McNamara C, Henson K, Kato N, Kuhen K, Nagle A, Adrián F, Matzen JT, Anderson P, Nam TG, Gray NS, Chatterjee A, Janes J, Yan SF, Trager R, Caldwell JS, Schultz PG, Zhou Y, Winzeler EA.. (2008) In silico activity profiling reveals the mechanism of action of antimalarials discovered in a high-throughput screen., 105 (26): [PMID:18579783] [10.1073/pnas.0802982105] |
Source(1):
