| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2235673
Max Phase: Preclinical
Molecular Formula: C25H27FN6O
Molecular Weight: 446.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccc(F)nc1)c1ccc2ncc(-c3ccc(CN4CCC(O)CC4)cc3)n2n1
Standard InChI: InChI=1S/C25H27FN6O/c1-30(16-19-4-7-23(26)27-14-19)25-9-8-24-28-15-22(32(24)29-25)20-5-2-18(3-6-20)17-31-12-10-21(33)11-13-31/h2-9,14-15,21,33H,10-13,16-17H2,1H3
Standard InChI Key: DFPMTKKUZCOGRX-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: 446.53 | Molecular Weight (Monoisotopic): 446.2230 | AlogP: 3.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.79 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.74 | CX LogP: 3.23 | CX LogD: 1.87 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -1.55 |
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):