ID: ALA3137656
Chembl Id: CHEMBL3137656
PubChem CID: 76336719
Max Phase: Preclinical
Molecular Formula: C20H16F3N5O
Molecular Weight: 399.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccc(CCNc2cn3c(-c4ccc(OC(F)F)cc4)nnc3cn2)cc1
Standard InChI: InChI=1S/C20H16F3N5O/c21-15-5-1-13(2-6-15)9-10-24-17-12-28-18(11-25-17)26-27-19(28)14-3-7-16(8-4-14)29-20(22)23/h1-8,11-12,20,24H,9-10H2
Standard InChI Key: GVXYAEXVJYZTBB-UHFFFAOYSA-N
| 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: 399.38 | Molecular Weight (Monoisotopic): 399.1307 | AlogP: 4.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.76 | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.80 |
| 1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org, [10.6019/CHEMBL3137547] |
| 2. Tse EG, Aithani L, Anderson M, Cardoso-Silva J, Cincilla G, Conduit GJ, Galushka M, Guan D, Hallyburton I, Irwin BWJ, Kirk K, Lehane AM, Lindblom JCR, Lui R, Matthews S, McCulloch J, Motion A, Ng HL, Öeren M, Robertson MN, Spadavecchio V, Tatsis VA, van Hoorn WP, Wade AD, Whitehead TM, Willis P, Todd MH.. (2021) An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials., 64 (22.0): [PMID:34748707] [10.1021/acs.jmedchem.1c00313] |
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