ID: ALA3640752
Chembl Id: CHEMBL3640752
PubChem CID: 59280171
Max Phase: Preclinical
Molecular Formula: C17H19N5O2
Molecular Weight: 325.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCNCc1ccc(-n2[nH]cc(-c3cccnc3)c2=O)nc1
Standard InChI: InChI=1S/C17H19N5O2/c1-24-8-7-19-9-13-4-5-16(20-10-13)22-17(23)15(12-21-22)14-3-2-6-18-11-14/h2-6,10-12,19,21H,7-9H2,1H3
Standard InChI Key: FSTZVIZVILWMNI-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: 325.37 | Molecular Weight (Monoisotopic): 325.1539 | AlogP: 1.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.83 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.88 | CX Basic pKa: 8.36 | CX LogP: -0.94 | CX LogD: -0.92 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -1.38 |
| 1. (2013) Substituted dipyridyl-dihydropyrazolones and use thereof, |
Source(1):
