| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA497795
Max Phase: Preclinical
Molecular Formula: C17H17N5O
Molecular Weight: 307.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC[C@H](C)Nc1ccc2ncc(-c3ccc(C#N)cc3)n2n1
Standard InChI: InChI=1S/C17H17N5O/c1-12(11-23-2)20-16-7-8-17-19-10-15(22(17)21-16)14-5-3-13(9-18)4-6-14/h3-8,10,12H,11H2,1-2H3,(H,20,21)/t12-/m0/s1
Standard InChI Key: QFRGWKAILYTQFP-LBPRGKRZSA-N
Associated Targets(Human)
KB 17409 Activities
Associated Targets(non-human)
Putative uncharacterized protein pk7 469 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmodium falciparum 966862 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 307.36 | Molecular Weight (Monoisotopic): 307.1433 | AlogP: 2.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.24 | 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: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -1.88 |
References
| 1. Bouloc N, Large JM, Smiljanic E, Whalley D, Ansell KH, Edlin CD, Bryans JS.. (2008) Synthesis and in vitro evaluation of imidazopyridazines as novel inhibitors of the malarial kinase PfPK7., 18 (19): [PMID:18774709] [10.1016/j.bmcl.2008.08.043] |
| 2. 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):