ID: ALA3640758
Chembl Id: CHEMBL3640758
PubChem CID: 59280231
Max Phase: Preclinical
Molecular Formula: C22H19N5O3
Molecular Weight: 401.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccccc1NC(=O)OCc1ccc(-n2[nH]cc(-c3cccnc3)c2=O)nc1
Standard InChI: InChI=1S/C22H19N5O3/c1-15-5-2-3-7-19(15)26-22(29)30-14-16-8-9-20(24-11-16)27-21(28)18(13-25-27)17-6-4-10-23-12-17/h2-13,25H,14H2,1H3,(H,26,29)
Standard InChI Key: ZJRSIUKOOHUMJP-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: 401.43 | Molecular Weight (Monoisotopic): 401.1488 | AlogP: 3.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.90 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.93 | CX Basic pKa: 4.14 | CX LogP: 2.90 | CX LogD: 1.95 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -1.42 |
| 1. (2013) Substituted dipyridyl-dihydropyrazolones and use thereof, |
Source(1):
