ID: ALA4594191
Chembl Id: CHEMBL4594191
PubChem CID: 133564639
Max Phase: Preclinical
Molecular Formula: C19H23N7
Molecular Weight: 349.44
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN1[C@@H]2CC[C@H]1CN(c1nc(-c3ccncc3)nc3c1cnn3C)CC2
Standard InChI: InChI=1S/C19H23N7/c1-24-14-3-4-15(24)12-26(10-7-14)19-16-11-21-25(2)18(16)22-17(23-19)13-5-8-20-9-6-13/h5-6,8-9,11,14-15H,3-4,7,10,12H2,1-2H3/t14-,15+/m1/s1
Standard InChI Key: XJLDYXIUXMNYBE-CABCVRRESA-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 |
|---|
| 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: Unknown | 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: 349.44 | Molecular Weight (Monoisotopic): 349.2015 | AlogP: 2.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.97 | Molecular Species: BASE | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.41 | CX LogP: 2.18 | CX LogD: 0.18 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.79 |
| 1. Abraham, Matthew et al. (2020) Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials, 6 (4): [PMID:32078764] [10.1021/acsinfecdis.9b00482] |
Source(1):
