| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1084228
Max Phase: Preclinical
Molecular Formula: C18H15ClN2O3S
Molecular Weight: 374.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)sc2[nH]1
Standard InChI: InChI=1S/C18H15ClN2O3S/c19-15-7-10-6-14(21-18(10)25-15)17(24)20-13-5-9-3-1-2-4-11(9)12(13)8-16(22)23/h1-4,6-7,12-13,21H,5,8H2,(H,20,24)(H,22,23)/t12-,13-/m1/s1
Standard InChI Key: COVRGMXLINYFFZ-CHWSQXEVSA-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 |
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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: 374.85 | Molecular Weight (Monoisotopic): 374.0492 | AlogP: 3.80 | #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: 4.80 | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 1.02 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -0.38 |
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):