| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629427
Max Phase: Preclinical
Molecular Formula: C32H29N5O2
Molecular Weight: 515.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](CO)Nc1nc(Oc2ccc3ccccc3c2)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C32H29N5O2/c1-2-27(20-38)34-30-29-31(36-32(35-30)39-28-17-16-24-10-6-7-11-26(24)18-28)37(21-33-29)19-22-12-14-25(15-13-22)23-8-4-3-5-9-23/h3-18,21,27,38H,2,19-20H2,1H3,(H,34,35,36)/t27-/m0/s1
Standard InChI Key: ORNMJQCLSFLQCB-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: 515.62 | Molecular Weight (Monoisotopic): 515.2321 | AlogP: 6.67 | #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: 2.83 | CX LogP: 6.78 | CX LogD: 6.78 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.22 | Np Likeness Score: -0.67 |
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):