| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1083943
Max Phase: Preclinical
Molecular Formula: C20H17FN2O3
Molecular Weight: 352.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(F)ccc2[nH]1
Standard InChI: InChI=1S/C20H17FN2O3/c21-13-5-6-16-12(7-13)9-18(22-16)20(26)23-17-8-11-3-1-2-4-14(11)15(17)10-19(24)25/h1-7,9,15,17,22H,8,10H2,(H,23,26)(H,24,25)/t15-,17-/m1/s1
Standard InChI Key: MUKIEMZDXOXEOK-NVXWUHKLSA-N
Associated Targets(Human)
Liver glycogen phosphorylase 1040 Activities
Serum albumin 2651 Activities
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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: 352.37 | Molecular Weight (Monoisotopic): 352.1223 | AlogP: 3.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.19 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.23 | CX Basic pKa: | CX LogP: 2.81 | CX LogD: -0.20 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -0.55 |
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] |
| 2. Buttar D, Colclough N, Gerhardt S, MacFaul PA, Phillips SD, Plowright A, Whittamore P, Tam K, Maskos K, Steinbacher S, Steuber H.. (2010) A combined spectroscopic and crystallographic approach to probing drug-human serum albumin interactions., 18 (21): [PMID:20869876] [10.1016/j.bmc.2010.08.052] |
| 3. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
Source
Source(2):