| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2235668
Max Phase: Preclinical
Molecular Formula: C20H17FN6O
Molecular Weight: 376.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccc(F)nc1)c1ccc2ncc(-c3ccc(C(N)=O)cc3)n2n1
Standard InChI: InChI=1S/C20H17FN6O/c1-26(12-13-2-7-17(21)23-10-13)19-9-8-18-24-11-16(27(18)25-19)14-3-5-15(6-4-14)20(22)28/h2-11H,12H2,1H3,(H2,22,28)
Standard InChI Key: TWMSTMZMHQHVKA-UHFFFAOYSA-N
Associated Targets(non-human)
Putative uncharacterized protein pk7 469 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 376.40 | Molecular Weight (Monoisotopic): 376.1448 | AlogP: 2.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.96 | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -1.81 |
References
| 1. Madhavan T, Kothandan G, Gadhe CG, Cho SJ. (2012) QSAR analysis on PfPK7 inhibitors using HQSAR, CoMFA, and CoMSIA, 21 (6): [10.1007/s00044-011-9572-x] |
Source
Source(1):