| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629309
Max Phase: Preclinical
Molecular Formula: C36H26F3N5O
Molecular Weight: 601.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cccc(Oc2nc(NCc3cccc4ccccc34)c3ncn(Cc4ccc(-c5ccccc5)cc4)c3n2)c1
Standard InChI: InChI=1S/C36H26F3N5O/c37-36(38,39)29-13-7-14-30(20-29)45-35-42-33(40-21-28-12-6-11-27-10-4-5-15-31(27)28)32-34(43-35)44(23-41-32)22-24-16-18-26(19-17-24)25-8-2-1-3-9-25/h1-20,23H,21-22H2,(H,40,42,43)
Standard InChI Key: HQMKJGPEIBZWKQ-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: 601.63 | Molecular Weight (Monoisotopic): 601.2089 | AlogP: 9.12 | #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: 2.84 | CX LogP: 9.14 | CX LogD: 9.14 |
| Aromatic Rings: 7 | Heavy Atoms: 45 | QED Weighted: 0.19 | Np Likeness Score: -1.09 |
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):