ID: ALA3640646
Chembl Id: CHEMBL3640646
PubChem CID: 57925067
Max Phase: Preclinical
Molecular Formula: C14H10F2N8O
Molecular Weight: 344.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1cn(-c2c[nH]n(-c3cc(N4CC(F)(F)C4)ncn3)c2=O)cn1
Standard InChI: InChI=1S/C14H10F2N8O/c15-14(16)5-23(6-14)11-1-12(19-7-18-11)24-13(25)10(3-21-24)22-4-9(2-17)20-8-22/h1,3-4,7-8,21H,5-6H2
Standard InChI Key: LTYUTCNLXNNVGO-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: 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: 344.29 | Molecular Weight (Monoisotopic): 344.0946 | AlogP: 0.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 108.42 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.53 | CX Basic pKa: 4.64 | CX LogP: 0.80 | CX LogD: -0.10 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -1.24 |
| 1. (2013) Substituted dihydropyrazolones and their use, |
Source(1):
