| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629431
Max Phase: Preclinical
Molecular Formula: C39H33N5O3
Molecular Weight: 619.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C[C@H](Cc1ccccc1)Nc1nc(Oc2cccc3ccccc23)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C39H33N5O3/c1-46-35(45)24-32(23-27-11-4-2-5-12-27)41-37-36-38(43-39(42-37)47-34-18-10-16-31-15-8-9-17-33(31)34)44(26-40-36)25-28-19-21-30(22-20-28)29-13-6-3-7-14-29/h2-22,26,32H,23-25H2,1H3,(H,41,42,43)/t32-/m0/s1
Standard InChI Key: RWBUEDGAIZBLLC-YTTGMZPUSA-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: 619.73 | Molecular Weight (Monoisotopic): 619.2583 | AlogP: 8.07 | #Rotatable Bonds: 11 |
| Polar Surface Area: 91.16 | 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: 2.78 | CX LogP: 8.47 | CX LogD: 8.47 |
| Aromatic Rings: 7 | Heavy Atoms: 47 | QED Weighted: 0.15 | Np Likeness Score: -0.57 |
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):