| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629424
Max Phase: Preclinical
Molecular Formula: C33H29N5O2
Molecular Weight: 527.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(Oc2nc(NCCc3ccccc3)c3ncn(Cc4ccc(-c5ccccc5)cc4)c3n2)c1
Standard InChI: InChI=1S/C33H29N5O2/c1-39-28-13-8-14-29(21-28)40-33-36-31(34-20-19-24-9-4-2-5-10-24)30-32(37-33)38(23-35-30)22-25-15-17-27(18-16-25)26-11-6-3-7-12-26/h2-18,21,23H,19-20,22H2,1H3,(H,34,36,37)
Standard InChI Key: GYLFWKRIIRRGAN-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: 527.63 | Molecular Weight (Monoisotopic): 527.2321 | AlogP: 7.00 | #Rotatable Bonds: 10 |
| Polar Surface Area: 74.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.88 | CX LogP: 7.40 | CX LogD: 7.40 |
| Aromatic Rings: 6 | Heavy Atoms: 40 | QED Weighted: 0.21 | Np Likeness Score: -0.82 |
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):