| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2235669
Max Phase: Preclinical
Molecular Formula: C20H18FN5O
Molecular Weight: 363.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccc(F)nc1)c1ccc2ncc(-c3ccc(CO)cc3)n2n1
Standard InChI: InChI=1S/C20H18FN5O/c1-25(12-15-4-7-18(21)22-10-15)20-9-8-19-23-11-17(26(19)24-20)16-5-2-14(13-27)3-6-16/h2-11,27H,12-13H2,1H3
Standard InChI Key: LUFMLGJHOJRMSF-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: 363.40 | Molecular Weight (Monoisotopic): 363.1495 | AlogP: 3.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.01 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -1.45 |
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):