| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629313
Max Phase: Preclinical
Molecular Formula: C36H29N5O
Molecular Weight: 547.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CCNc2nc(Oc3cccc4ccccc34)nc3c2ncn3Cc2ccc(-c3ccccc3)cc2)cc1
Standard InChI: InChI=1S/C36H29N5O/c1-3-10-26(11-4-1)22-23-37-34-33-35(40-36(39-34)42-32-17-9-15-30-14-7-8-16-31(30)32)41(25-38-33)24-27-18-20-29(21-19-27)28-12-5-2-6-13-28/h1-21,25H,22-24H2,(H,37,39,40)
Standard InChI Key: DMUZSNHYIQOGNN-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: 547.66 | Molecular Weight (Monoisotopic): 547.2372 | AlogP: 8.14 | #Rotatable Bonds: 9 |
| Polar Surface Area: 64.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.87 | CX LogP: 8.55 | CX LogD: 8.55 |
| Aromatic Rings: 7 | Heavy Atoms: 42 | QED Weighted: 0.20 | Np Likeness Score: -0.76 |
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):