ID: ALA3273642
Chembl Id: CHEMBL3273642
Cas Number: 60722-54-5
PubChem CID: 308581
Max Phase: Preclinical
Molecular Formula: C11H11N3O
Molecular Weight: 201.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccn(Cc2ccccc2)c(=O)n1
Standard InChI: InChI=1S/C11H11N3O/c12-10-6-7-14(11(15)13-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,15)
Standard InChI Key: WHSOKGZCVSCOJM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 201.23 | Molecular Weight (Monoisotopic): 201.0902 | AlogP: 0.87 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.71 | CX LogD: 0.71 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.78 | Np Likeness Score: -0.76 |
| 1. Ward AD, Baker BR.. (1977) Irreversible enzyme inhibitors. 200. Active-site-directed inhibitors of deoxycytidine kinase., 20 (1): [PMID:189030] [10.1021/jm00211a018] |
| 2. Dechering K; Duffey M. (2022) Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out, [10.6019/CHEMBL4888484] |
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