| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1735920
Max Phase: Preclinical
Molecular Formula: C17H19ClN4O
Molecular Weight: 330.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(Cl)cc1)C1CCN(c2cnccn2)CC1
Standard InChI: InChI=1S/C17H19ClN4O/c18-15-3-1-13(2-4-15)11-21-17(23)14-5-9-22(10-6-14)16-12-19-7-8-20-16/h1-4,7-8,12,14H,5-6,9-11H2,(H,21,23)
Standard InChI Key: KAJPVMULMSGINY-UHFFFAOYSA-N
Associated Targets(Human)
Troponin, cardiac muscle 276 Activities
Geminin 128009 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 330.82 | Molecular Weight (Monoisotopic): 330.1247 | AlogP: 2.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.94 | CX LogP: 2.06 | CX LogD: 2.06 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.94 | Np Likeness Score: -2.21 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):