| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629311
Max Phase: Preclinical
Molecular Formula: C35H31N5O
Molecular Weight: 537.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CCNc2nc(Oc3ccc4c(c3)CCC4)nc3c2ncn3Cc2ccc(-c3ccccc3)cc2)cc1
Standard InChI: InChI=1S/C35H31N5O/c1-3-8-25(9-4-1)20-21-36-33-32-34(39-35(38-33)41-31-19-18-28-12-7-13-30(28)22-31)40(24-37-32)23-26-14-16-29(17-15-26)27-10-5-2-6-11-27/h1-6,8-11,14-19,22,24H,7,12-13,20-21,23H2,(H,36,38,39)
Standard InChI Key: HNRWATOXQXLBMF-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: 537.67 | Molecular Weight (Monoisotopic): 537.2529 | AlogP: 7.48 | #Rotatable Bonds: 9 |
| Polar Surface Area: 64.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.89 | CX LogP: 8.57 | CX LogD: 8.57 |
| Aromatic Rings: 6 | Heavy Atoms: 41 | QED Weighted: 0.21 | Np Likeness Score: -0.80 |
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):