| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629312
Max Phase: Preclinical
Molecular Formula: C33H27N5O3
Molecular Weight: 541.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CCNc2nc(Oc3ccc4c(c3)OCO4)nc3c2ncn3Cc2ccc(-c3ccccc3)cc2)cc1
Standard InChI: InChI=1S/C33H27N5O3/c1-3-7-23(8-4-1)17-18-34-31-30-32(37-33(36-31)41-27-15-16-28-29(19-27)40-22-39-28)38(21-35-30)20-24-11-13-26(14-12-24)25-9-5-2-6-10-25/h1-16,19,21H,17-18,20,22H2,(H,34,36,37)
Standard InChI Key: KNSOUFBVIIWZPR-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: 541.61 | Molecular Weight (Monoisotopic): 541.2114 | AlogP: 6.72 | #Rotatable Bonds: 9 |
| Polar Surface Area: 83.32 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.88 | CX LogP: 7.18 | CX LogD: 7.18 |
| Aromatic Rings: 6 | Heavy Atoms: 41 | QED Weighted: 0.22 | Np Likeness Score: -0.69 |
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):