ID: ALA5265919
Chembl Id: CHEMBL5265919
Max Phase: Preclinical
Molecular Formula: C15H13N3
Molecular Weight: 235.29
Associated Items:
Canonical SMILES: Cn1cnc(-c2ccccc2)c1-c1ccncc1
Standard InChI: InChI=1S/C15H13N3/c1-18-11-17-14(12-5-3-2-4-6-12)15(18)13-7-9-16-10-8-13/h2-11H,1H3
Standard InChI Key: NSJCXUONRHOYTD-UHFFFAOYSA-N
| 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: | 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: 235.29 | Molecular Weight (Monoisotopic): 235.1109 | AlogP: 3.15 | #Rotatable Bonds: 2 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.33 | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.68 | Np Likeness Score: -0.94 |
| 1. Vaidergorn MM, da Silva Emery F, Ganesan A.. (2021) From Hit Seeking to Magic Bullets: The Successful Union of Epigenetic and Fragment Based Drug Discovery (EPIDD + FBDD)., 64 (19.0): [PMID:34591474] [10.1021/acs.jmedchem.1c00787] |
Source(1):
