| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3187538
Max Phase: Preclinical
Molecular Formula: C14H16N4O2
Molecular Weight: 272.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(N2CCCCC2)ncn1)c1ccco1
Standard InChI: InChI=1S/C14H16N4O2/c19-14(11-5-4-8-20-11)17-12-9-13(16-10-15-12)18-6-2-1-3-7-18/h4-5,8-10H,1-3,6-7H2,(H,15,16,17,19)
Standard InChI Key: CDMFAQRIYGQLHM-UHFFFAOYSA-N
Associated Targets(non-human)
Protein Wnt-3a 429 Activities
Zinc finger protein GLI1 501 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: 272.31 | Molecular Weight (Monoisotopic): 272.1273 | AlogP: 2.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.02 | CX Basic pKa: 3.52 | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.93 | Np Likeness Score: -2.27 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):