ID: ALA3640757
Chembl Id: CHEMBL3640757
PubChem CID: 59280172
Max Phase: Preclinical
Molecular Formula: C21H16Cl2N6O2
Molecular Weight: 455.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1)Nc1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C21H16Cl2N6O2/c22-16-4-1-5-17(23)19(16)28-21(31)26-10-13-6-8-25-18(9-13)29-20(30)15(12-27-29)14-3-2-7-24-11-14/h1-9,11-12,27H,10H2,(H2,26,28,31)
Standard InChI Key: AEZFKDJHFYYLFS-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: 455.31 | Molecular Weight (Monoisotopic): 454.0712 | AlogP: 4.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.70 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.93 | CX Basic pKa: 4.45 | CX LogP: 2.82 | CX LogD: 1.92 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: -1.61 |
| 1. (2013) Substituted dipyridyl-dihydropyrazolones and use thereof, |
Source(1):
