| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1083643
Max Phase: Preclinical
Molecular Formula: C19H16Cl2N2O4S
Molecular Weight: 439.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCO[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
Standard InChI: InChI=1S/C19H16Cl2N2O4S/c20-15-16-13(28-18(15)21)8-12(22-16)19(26)23-11-7-9-3-1-2-4-10(9)17(11)27-6-5-14(24)25/h1-4,8,11,17,22H,5-7H2,(H,23,26)(H,24,25)/t11-,17-/m1/s1
Standard InChI Key: KKQUXQZHBHNUCL-PIGZYNQJSA-N
Associated Targets(Human)
Liver glycogen phosphorylase 1040 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 439.32 | Molecular Weight (Monoisotopic): 438.0208 | AlogP: 4.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.42 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.95 | CX Basic pKa: | CX LogP: 3.88 | CX LogD: 0.69 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -0.22 |
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):