| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629426
Max Phase: Preclinical
Molecular Formula: C29H27N5O4
Molecular Weight: 509.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](CO)Nc1nc(Oc2ccc3c(c2)OCO3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C29H27N5O4/c1-2-22(16-35)31-27-26-28(33-29(32-27)38-23-12-13-24-25(14-23)37-18-36-24)34(17-30-26)15-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-14,17,22,35H,2,15-16,18H2,1H3,(H,31,32,33)/t22-/m0/s1
Standard InChI Key: BFBPUURXILEWJD-QFIPXVFZSA-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: 509.57 | Molecular Weight (Monoisotopic): 509.2063 | AlogP: 5.25 | #Rotatable Bonds: 9 |
| Polar Surface Area: 103.55 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.83 | CX LogP: 5.42 | CX LogD: 5.42 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.28 | Np Likeness Score: -0.59 |
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):