| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2133819
Max Phase: Preclinical
Molecular Formula: C21H20N4O4
Molecular Weight: 392.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(N2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)c2ccccc2n1
Standard InChI: InChI=1S/C21H20N4O4/c1-15-14-20(18-4-2-3-5-19(18)22-15)23-10-12-24(13-11-23)21(26)29-17-8-6-16(7-9-17)25(27)28/h2-9,14H,10-13H2,1H3
Standard InChI Key: MJCKCSRESUVXIX-UHFFFAOYSA-N
Associated Targets(Human)
ACP1 Tchem Low molecular weight phosphotyrosine protein phosphatase (1161 Activities)
ATXN2 Tbio Ataxin-2 (54410 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Pla2g7 Platelet-activating factor acetylhydrolase (22 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
vpr Aberrant vpr protein (14595 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: 392.42 | Molecular Weight (Monoisotopic): 392.1485 | AlogP: 3.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 88.81 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.68 | CX LogP: 3.66 | CX LogD: 2.48 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.47 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):