| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629429
Max Phase: Preclinical
Molecular Formula: C36H31N5O5
Molecular Weight: 613.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C[C@H](Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)OCO3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C36H31N5O5/c1-43-32(42)19-28(18-24-8-4-2-5-9-24)38-34-33-35(40-36(39-34)46-29-16-17-30-31(20-29)45-23-44-30)41(22-37-33)21-25-12-14-27(15-13-25)26-10-6-3-7-11-26/h2-17,20,22,28H,18-19,21,23H2,1H3,(H,38,39,40)/t28-/m0/s1
Standard InChI Key: CSAGDAGABJOFHV-NDEPHWFRSA-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: 613.67 | Molecular Weight (Monoisotopic): 613.2325 | AlogP: 6.65 | #Rotatable Bonds: 11 |
| Polar Surface Area: 109.62 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.80 | CX LogP: 7.10 | CX LogD: 7.10 |
| Aromatic Rings: 6 | Heavy Atoms: 46 | QED Weighted: 0.16 | Np Likeness Score: -0.50 |
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):