| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629095
Max Phase: Preclinical
Molecular Formula: C35H31N5O2
Molecular Weight: 553.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H](Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2-c1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C35H31N5O2/c41-22-29(20-24-8-3-1-4-9-24)37-33-32-34(39-35(38-33)42-31-19-16-26-12-7-13-28(26)21-31)40(23-36-32)30-17-14-27(15-18-30)25-10-5-2-6-11-25/h1-6,8-11,14-19,21,23,29,41H,7,12-13,20,22H2,(H,37,38,39)/t29-/m0/s1
Standard InChI Key: XPBSHVIDTSPYRV-LJAQVGFWSA-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: 553.67 | Molecular Weight (Monoisotopic): 553.2478 | AlogP: 6.78 | #Rotatable Bonds: 9 |
| Polar Surface Area: 85.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.47 | CX LogP: 7.87 | CX LogD: 7.87 |
| Aromatic Rings: 6 | Heavy Atoms: 42 | QED Weighted: 0.21 | Np Likeness Score: -0.60 |
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):