| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4855986
Max Phase: Preclinical
Molecular Formula: C33H25F2N7O7S2
Molecular Weight: 733.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4cccc(Oc5[nH]nnc5C(=O)O)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
Standard InChI: InChI=1S/C33H25F2N7O7S2/c34-23-8-7-19(14-21(23)18-2-1-3-20(13-18)49-30-29(32(45)46)38-41-39-30)28-22(10-17-6-9-27(24(35)11-17)51(36,47)48)26(12-16-4-5-16)42(40-28)33-37-25(15-50-33)31(43)44/h1-3,6-9,11,13-16H,4-5,10,12H2,(H,43,44)(H,45,46)(H2,36,47,48)(H,38,39,41)
Standard InChI Key: GOCUPZPWKLGEHU-UHFFFAOYSA-N
Associated Targets(Human)
Hydroxyacid oxidase 1 99 Activities
L-lactate dehydrogenase A chain 1573 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
L-lactate dehydrogenase A chain 13 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: Unknown | 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: 733.74 | Molecular Weight (Monoisotopic): 733.1225 | AlogP: 5.44 | #Rotatable Bonds: 12 |
| Polar Surface Area: 216.27 | Molecular Species: ACID | HBA: 11 | HBD: 4 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.97 | CX Basic pKa: 4.19 | CX LogP: 6.51 | CX LogD: 1.21 |
| Aromatic Rings: 6 | Heavy Atoms: 51 | QED Weighted: 0.12 | Np Likeness Score: -1.23 |
References
| 1. Ding J, Gumpena R, Boily MO, Caron A, Chong O, Cox JH, Dumais V, Gaudreault S, Graff AH, King A, Knight J, Oballa R, Surendradoss J, Tang T, Wu J, Lowther WT, Powell DA.. (2021) Dual Glycolate Oxidase/Lactate Dehydrogenase A Inhibitors for Primary Hyperoxaluria., 12 (7.0): [PMID:34267881] [10.1021/acsmedchemlett.1c00196] |
Source
Source(1):