| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629305
Max Phase: Preclinical
Molecular Formula: C38H31N5O
Molecular Weight: 573.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2ccc(Cn3cnc4c(NCc5cccc6ccccc56)nc(Oc5ccc6c(c5)CCC6)nc43)cc2)cc1
Standard InChI: InChI=1S/C38H31N5O/c1-2-8-27(9-3-1)29-18-16-26(17-19-29)24-43-25-40-35-36(39-23-32-14-7-12-30-10-4-5-15-34(30)32)41-38(42-37(35)43)44-33-21-20-28-11-6-13-31(28)22-33/h1-5,7-10,12,14-22,25H,6,11,13,23-24H2,(H,39,41,42)
Standard InChI Key: ZTLZNVVVFKUZIG-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: 573.70 | Molecular Weight (Monoisotopic): 573.2529 | AlogP: 8.59 | #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: 2.85 | CX LogP: 9.27 | CX LogD: 9.27 |
| Aromatic Rings: 7 | Heavy Atoms: 44 | QED Weighted: 0.20 | Np Likeness Score: -0.87 |
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):