ID: ALA5284369
Chembl Id: CHEMBL5284369
Max Phase: Preclinical
Molecular Formula: C17H12N4
Molecular Weight: 272.31
Associated Items:
Canonical SMILES: N#Cc1c(-c2ccccc2)ccnc1Nc1ccccn1
Standard InChI: InChI=1S/C17H12N4/c18-12-15-14(13-6-2-1-3-7-13)9-11-20-17(15)21-16-8-4-5-10-19-16/h1-11H,(H,19,20,21)
Standard InChI Key: MTQRPNVZLRSNJI-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: 272.31 | Molecular Weight (Monoisotopic): 272.1062 | AlogP: 3.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.59 | CX Basic pKa: 3.93 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -1.19 |
| 1. Hou Z, Lockwood L, Zhang D, Occhiuto CJ, Mo L, Aldrich KE, Stoub HE, Gallo KA, Liby KT, Odom AL.. (2023) Exploring structural effects in a new class of NRF2 inhibitors., 14 (1.0): [PMID:36760735] [10.1039/d2md00211f] |
Source(1):
