ID: ALA5285315
Chembl Id: CHEMBL5285315
Max Phase: Preclinical
Molecular Formula: C18H14N4O
Molecular Weight: 302.34
Associated Items:
Canonical SMILES: N#Cc1c(-c2ccccc2)ccnc1Nc1cc(CO)ccn1
Standard InChI: InChI=1S/C18H14N4O/c19-11-16-15(14-4-2-1-3-5-14)7-9-21-18(16)22-17-10-13(12-23)6-8-20-17/h1-10,23H,12H2,(H,20,21,22)
Standard InChI Key: LJRJNHCDJXMMDP-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: 302.34 | Molecular Weight (Monoisotopic): 302.1168 | AlogP: 3.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.42 | CX Basic pKa: 3.76 | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -0.56 |
| 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] |
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