ID: ALA3642643
Chembl Id: CHEMBL3642643
PubChem CID: 57925062
Max Phase: Preclinical
Molecular Formula: C16H16N8O2
Molecular Weight: 352.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1cn(-c2c[nH]n(-c3cc(N4CCCOCC4)ncn3)c2=O)cn1
Standard InChI: InChI=1S/C16H16N8O2/c17-7-12-9-23(11-20-12)13-8-21-24(16(13)25)15-6-14(18-10-19-15)22-2-1-4-26-5-3-22/h6,8-11,21H,1-5H2
Standard InChI Key: NOTJCNUQBXQWQI-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: 352.36 | Molecular Weight (Monoisotopic): 352.1396 | AlogP: 0.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 117.65 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.53 | CX Basic pKa: 4.73 | CX LogP: 0.09 | CX LogD: -0.79 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -1.69 |
| 1. (2013) Substituted dihydropyrazolones and their use, |
Source(1):
