ID: ALA5269474
Chembl Id: CHEMBL5269474
Max Phase: Preclinical
Molecular Formula: C16H15N7O
Molecular Weight: 321.34
Associated Items:
Canonical SMILES: N#Cc1cccc(-n2cnc(C(=O)NC[C@H]3CCN(C#N)C3)n2)c1
Standard InChI: InChI=1S/C16H15N7O/c17-7-12-2-1-3-14(6-12)23-11-20-15(21-23)16(24)19-8-13-4-5-22(9-13)10-18/h1-3,6,11,13H,4-5,8-9H2,(H,19,24)/t13-/m1/s1
Standard InChI Key: SBEALMGULHSFTL-CYBMUJFWSA-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: 321.34 | Molecular Weight (Monoisotopic): 321.1338 | AlogP: 0.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.52 | CX Basic pKa: ┄ | CX LogP: 0.92 | CX LogD: 0.92 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -1.96 |
| 1. Lee MTW, Mahy W, Rackham MD.. (2021) The medicinal chemistry of mitochondrial dysfunction: a critical overview of efforts to modulate mitochondrial health., 12 (8.0): [PMID:34458736] [10.1039/D1MD00113B] |
Source(1):
