| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2235672
Max Phase: Preclinical
Molecular Formula: C23H20FN7
Molecular Weight: 413.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccc(F)nc1)c1ccc2ncc(-c3ccc(Cn4ccnc4)cc3)n2n1
Standard InChI: InChI=1S/C23H20FN7/c1-29(14-18-4-7-21(24)26-12-18)23-9-8-22-27-13-20(31(22)28-23)19-5-2-17(3-6-19)15-30-11-10-25-16-30/h2-13,16H,14-15H2,1H3
Standard InChI Key: CZNZIARHXBPZPY-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: 413.46 | Molecular Weight (Monoisotopic): 413.1764 | AlogP: 3.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.14 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.47 | CX LogP: 3.80 | CX LogD: 3.76 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -1.95 |
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):