ID: ALA3214300
Chembl Id: CHEMBL3214300
PubChem CID: 17019744
Max Phase: Preclinical
Molecular Formula: C9H11N3O2
Molecular Weight: 193.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C(=N\O)C(=O)NCc1ccccn1
Standard InChI: InChI=1S/C9H11N3O2/c1-7(12-14)9(13)11-6-8-4-2-3-5-10-8/h2-5,14H,6H2,1H3,(H,11,13)/b12-7+
Standard InChI Key: WVORFKPUSXTJGQ-KPKJPENVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 193.21 | Molecular Weight (Monoisotopic): 193.0851 | AlogP: 0.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.74 | CX Basic pKa: 4.14 | CX LogP: 0.08 | CX LogD: 0.08 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.42 | Np Likeness Score: -1.55 |
| 1. PubChem BioAssay data set, |
Source(1):
