| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629304
Max Phase: Preclinical
Molecular Formula: C31H32N6O2
Molecular Weight: 520.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H](Cc1ccccc1)Nc1nc(N2CCOCC2)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C31H32N6O2/c38-21-27(19-23-7-3-1-4-8-23)33-29-28-30(35-31(34-29)36-15-17-39-18-16-36)37(22-32-28)20-24-11-13-26(14-12-24)25-9-5-2-6-10-25/h1-14,22,27,38H,15-21H2,(H,33,34,35)/t27-/m0/s1
Standard InChI Key: RWSSYFCBKQEYOW-MHZLTWQESA-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: 520.64 | Molecular Weight (Monoisotopic): 520.2587 | AlogP: 4.39 | #Rotatable Bonds: 9 |
| Polar Surface Area: 88.33 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.95 | CX LogP: 5.32 | CX LogD: 5.32 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.30 | Np Likeness Score: -0.92 |
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):