| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA206619
Max Phase: Preclinical
Molecular Formula: C16H13N3O2
Molecular Weight: 279.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1cccnc1)C(=O)c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C16H13N3O2/c20-15(13-10-18-14-6-2-1-5-12(13)14)16(21)19-9-11-4-3-7-17-8-11/h1-8,10,18H,9H2,(H,19,21)
Standard InChI Key: XMDUWLAFQRDJON-UHFFFAOYSA-N
Associated Targets(Human)
Parathyroid hormone receptor 47172 Activities
Associated Targets(non-human)
GABA-A receptor; anion channel 910 Activities
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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: 279.30 | Molecular Weight (Monoisotopic): 279.1008 | AlogP: 2.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.94 | CX Basic pKa: 4.82 | CX LogP: 1.51 | CX LogD: 1.51 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.57 | Np Likeness Score: -1.11 |
References
| 1. Primofiore G, Da Settimo F, Marini AM, Taliani S, La Motta C, Simorini F, Novellino E, Greco G, Cosimelli B, Ehlardo M, Sala A, Besnard F, Montali M, Martini C.. (2006) Refinement of the benzodiazepine receptor site topology by structure-activity relationships of new N-(heteroarylmethyl)indol-3-ylglyoxylamides., 49 (8): [PMID:16610792] [10.1021/jm0511841] |
| 2. Thompson MJ, Borsenberger V, Louth JC, Judd KE, Chen B.. (2009) Design, synthesis, and structure-activity relationship of indole-3-glyoxylamide libraries possessing highly potent activity in a cell line model of prion disease., 52 (23): [PMID:19842664] [10.1021/jm900920x] |
| 3. PubChem BioAssay data set, |
Source
Source(2):