ID: ALA3651456
Chembl Id: CHEMBL3651456
PubChem CID: 68807675
Max Phase: Preclinical
Molecular Formula: C22H31N7O
Molecular Weight: 409.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)CCCCCCNc1cc(-n2[nH]cc(-c3cccnc3)c2=O)ncn1
Standard InChI: InChI=1S/C22H31N7O/c1-3-28(4-2)13-8-6-5-7-12-24-20-14-21(26-17-25-20)29-22(30)19(16-27-29)18-10-9-11-23-15-18/h9-11,14-17,27H,3-8,12-13H2,1-2H3,(H,24,25,26)
Standard InChI Key: LFJFFYLJVGFCMP-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: 409.54 | Molecular Weight (Monoisotopic): 409.2590 | AlogP: 3.33 | #Rotatable Bonds: 12 |
| Polar Surface Area: 91.73 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.91 | CX Basic pKa: 10.33 | CX LogP: 0.84 | CX LogD: 0.82 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.25 |
| 1. (2013) Substituted dihydropyrazolones and use thereof as HIF-prolyl-4-hydroxylase inhibitors, |
Source(1):
