| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286227
Max Phase: Preclinical
Molecular Formula: C22H19Cl2N3O3S
Molecular Weight: 476.39
Associated Items:
Representations
Canonical SMILES: O=C1N=C(N2CCN(Cc3ccc(C(=O)O)cc3)CC2)S/C1=C\c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C22H19Cl2N3O3S/c23-17-6-3-15(11-18(17)24)12-19-20(28)25-22(31-19)27-9-7-26(8-10-27)13-14-1-4-16(5-2-14)21(29)30/h1-6,11-12H,7-10,13H2,(H,29,30)/b19-12-
Standard InChI Key: SOFUUVSWPFTAGY-UNOMPAQXSA-N
Associated Targets(Human)
Autotaxin 2645 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 476.39 | Molecular Weight (Monoisotopic): 475.0524 | AlogP: 4.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.21 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.68 | CX Basic pKa: 6.42 | CX LogP: 2.20 | CX LogD: 1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.66 | Np Likeness Score: -1.61 |
References
| 1. Xiao YC, Yu JL, Dai QQ, Li G, Li GB.. (2021) Targeting Metalloenzymes by Boron-Containing Metal-Binding Pharmacophores., 64 (24.0): [PMID:34875836] [10.1021/acs.jmedchem.1c01691] |
Source
Source(1):