| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1085002
Max Phase: Preclinical
Molecular Formula: C18H14Cl2N2O3S
Molecular Weight: 409.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
Standard InChI: InChI=1S/C18H14Cl2N2O3S/c19-15-16-13(26-17(15)20)7-12(21-16)18(25)22-11-5-8-3-1-2-4-9(8)10(11)6-14(23)24/h1-4,7,10-11,21H,5-6H2,(H,22,25)(H,23,24)/t10-,11-/m0/s1
Standard InChI Key: HMEJFKBSLZUVMF-QWRGUYRKSA-N
Associated Targets(Human)
Liver glycogen phosphorylase 1040 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: 409.29 | Molecular Weight (Monoisotopic): 408.0102 | AlogP: 4.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.19 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.86 | CX Basic pKa: | CX LogP: 3.93 | CX LogD: 1.43 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -0.28 |
References
| 1. Bennett SN, Campbell AD, Hancock A, Johnstone C, Kenny PW, Pickup A, Plowright AT, Selmi N, Simpson I, Stocker A, Whalley DP, Whittamore PR.. (2010) Discovery of a series of indan carboxylic acid glycogen phosphorylase inhibitors., 20 (12): [PMID:20493691] [10.1016/j.bmcl.2010.04.147] |
Source
Source(1):