| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629423
Max Phase: Preclinical
Molecular Formula: C33H26F3N5O
Molecular Weight: 565.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cccc(Oc2nc(NCCc3ccccc3)c3ncn(Cc4ccc(-c5ccccc5)cc4)c3n2)c1
Standard InChI: InChI=1S/C33H26F3N5O/c34-33(35,36)27-12-7-13-28(20-27)42-32-39-30(37-19-18-23-8-3-1-4-9-23)29-31(40-32)41(22-38-29)21-24-14-16-26(17-15-24)25-10-5-2-6-11-25/h1-17,20,22H,18-19,21H2,(H,37,39,40)
Standard InChI Key: ZXEFUJBNLKSOSM-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: 565.60 | Molecular Weight (Monoisotopic): 565.2089 | AlogP: 8.01 | #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: 2.88 | CX LogP: 8.44 | CX LogD: 8.44 |
| Aromatic Rings: 6 | Heavy Atoms: 42 | QED Weighted: 0.19 | Np Likeness Score: -1.05 |
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):