| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629308
Max Phase: Preclinical
Molecular Formula: C39H29N5O
Molecular Weight: 583.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2ccc(Cn3cnc4c(NCc5cccc6ccccc56)nc(Oc5cccc6ccccc56)nc43)cc2)cc1
Standard InChI: InChI=1S/C39H29N5O/c1-2-10-28(11-3-1)29-22-20-27(21-23-29)25-44-26-41-36-37(40-24-32-16-8-14-30-12-4-6-17-33(30)32)42-39(43-38(36)44)45-35-19-9-15-31-13-5-7-18-34(31)35/h1-23,26H,24-25H2,(H,40,42,43)
Standard InChI Key: YKASMAJHWXDFRX-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: 583.70 | Molecular Weight (Monoisotopic): 583.2372 | AlogP: 9.25 | #Rotatable Bonds: 8 |
| 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: 2.82 | CX LogP: 9.25 | CX LogD: 9.25 |
| Aromatic Rings: 8 | Heavy Atoms: 45 | QED Weighted: 0.19 | Np Likeness Score: -0.78 |
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):