ID: ALA3640645
Chembl Id: CHEMBL3640645
PubChem CID: 44464870
Max Phase: Preclinical
Molecular Formula: C14H11F2N9O
Molecular Weight: 359.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1cn(-c2c[nH]n(-c3cc(N4CCC(F)(F)C4)ncn3)c2=O)nn1
Standard InChI: InChI=1S/C14H11F2N9O/c15-14(16)1-2-23(7-14)11-3-12(19-8-18-11)25-13(26)10(5-20-25)24-6-9(4-17)21-22-24/h3,5-6,8,20H,1-2,7H2
Standard InChI Key: DMYIZCJYDSGRIN-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: 359.30 | Molecular Weight (Monoisotopic): 359.1055 | AlogP: 0.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 121.31 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.20 | CX Basic pKa: 4.68 | CX LogP: 0.93 | CX LogD: 0.07 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.46 |
| 1. (2013) Substituted dihydropyrazolones and their use, |
Source(1):
