| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629310
Max Phase: Preclinical
Molecular Formula: C36H29N5O2
Molecular Weight: 563.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(Oc2nc(NCc3cccc4ccccc34)c3ncn(Cc4ccc(-c5ccccc5)cc4)c3n2)c1
Standard InChI: InChI=1S/C36H29N5O2/c1-42-30-14-8-15-31(21-30)43-36-39-34(37-22-29-13-7-12-28-11-5-6-16-32(28)29)33-35(40-36)41(24-38-33)23-25-17-19-27(20-18-25)26-9-3-2-4-10-26/h2-21,24H,22-23H2,1H3,(H,37,39,40)
Standard InChI Key: FKSGLDJCLICWDO-UHFFFAOYSA-N
Associated Targets(non-human)
ADP-ribosylation factor GTPase-activating protein 1 175 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: 563.66 | Molecular Weight (Monoisotopic): 563.2321 | AlogP: 8.11 | #Rotatable Bonds: 9 |
| Polar Surface Area: 74.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.84 | CX LogP: 8.10 | CX LogD: 8.10 |
| Aromatic Rings: 7 | Heavy Atoms: 43 | QED Weighted: 0.19 | Np Likeness Score: -0.88 |
References
| 1. Singh MK, Gao H, Sun W, Song Z, Schmalzigaug R, Premont RT, Zhang Q.. (2015) Structure-activity relationship studies of QS11, a small molecule Wnt synergistic agonist., 25 (21): [PMID:26152429] [10.1016/j.bmcl.2015.06.062] |
Source
Source(1):