| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2418939
Max Phase: Preclinical
Molecular Formula: C29H32N4O4
Molecular Weight: 500.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CN(c2ccc(C(=O)N3CCCC3C(N)=O)cn2)CCC1C(=O)COc1cccc2ccccc12
Standard InChI: InChI=1S/C29H32N4O4/c1-19-17-32(27-12-11-21(16-31-27)29(36)33-14-5-9-24(33)28(30)35)15-13-22(19)25(34)18-37-26-10-4-7-20-6-2-3-8-23(20)26/h2-4,6-8,10-12,16,19,22,24H,5,9,13-15,17-18H2,1H3,(H2,30,35)
Standard InChI Key: UOVRUCQCDIYKSY-UHFFFAOYSA-N
Associated Targets(Human)
A2058 690 Activities
Autotaxin 2645 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 500.60 | Molecular Weight (Monoisotopic): 500.2424 | AlogP: 3.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.86 | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.53 | Np Likeness Score: -1.21 |
References
| 1. Norman DD, Ibezim A, Scott WE, White S, Parrill AL, Baker DL.. (2013) Autotaxin inhibition: development and application of computational tools to identify site-selective lead compounds., 21 (17): [PMID:23816044] [10.1016/j.bmc.2013.05.061] |
Source
Source(1):