| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3718878
Max Phase: Preclinical
Molecular Formula: C21H17ClN4O2
Molecular Weight: 392.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn2c(=O)cc(-c3ccc(C(N)=O)cc3)[nH]c2c1Cc1ccc(Cl)cc1
Standard InChI: InChI=1S/C21H17ClN4O2/c1-12-17(10-13-2-8-16(22)9-3-13)21-24-18(11-19(27)26(21)25-12)14-4-6-15(7-5-14)20(23)28/h2-9,11,24H,10H2,1H3,(H2,23,28)
Standard InChI Key: OHNSQRVMAFFGPN-UHFFFAOYSA-N
Associated Targets(Human)
Casein kinase II alpha (prime) 1587 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 392.85 | Molecular Weight (Monoisotopic): 392.1040 | AlogP: 3.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.28 | CX Basic pKa: 0.18 | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -1.25 |
References
| 1. (2012) Heterocyclic compounds for the inhibition of pask, |
| 2. (2012) Heterocyclic compounds for the inhibition of pask, |
Source
Source(1):