| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2376308
Max Phase: Preclinical
Molecular Formula: C18H16ClN3O4S
Molecular Weight: 405.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC2(CCC2)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc21
Standard InChI: InChI=1S/C18H16ClN3O4S/c19-11-2-4-12(5-3-11)22-27(25,26)13-6-7-15-14(10-13)16(23)21-18(8-1-9-18)17(24)20-15/h2-7,10,22H,1,8-9H2,(H,20,24)(H,21,23)
Standard InChI Key: FWTZZOCDYXDYBM-UHFFFAOYSA-N
Associated Targets(Human)
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase 703 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: 405.86 | Molecular Weight (Monoisotopic): 405.0550 | AlogP: 2.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.79 | CX Basic pKa: | CX LogP: 2.87 | CX LogD: 2.74 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -1.29 |
References
| 1. Barlind JG, Buckett LK, Crosby SG, Davidsson Ö, Emtenäs H, Ertan A, Jurva U, Lemurell M, Gutierrez PM, Nilsson K, O'Mahony G, Petersson AU, Redzic A, Wågberg F, Yuan ZQ.. (2013) Identification and design of a novel series of MGAT2 inhibitors., 23 (9): [PMID:23541669] [10.1016/j.bmcl.2013.02.084] |
Source
Source(1):