| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4578545
Max Phase: Preclinical
Molecular Formula: C14H16BrFN6O4S2
Molecular Weight: 495.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=N)(=O)CC(=O)NCCSc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
Standard InChI: InChI=1S/C14H16BrFN6O4S2/c1-28(17,25)7-11(23)18-4-5-27-14-12(21-26-22-14)13(20-24)19-8-2-3-10(16)9(15)6-8/h2-3,6,17,24H,4-5,7H2,1H3,(H,18,23)(H,19,20)
Standard InChI Key: DIMXYAVLHCBXKO-UHFFFAOYSA-N
Associated Targets(Human)
IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)
UGT1A9 Tbio UDP-glucuronosyltransferase 1-9 (343 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 |
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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: 495.36 | Molecular Weight (Monoisotopic): 493.9842 | AlogP: 2.10 | #Rotatable Bonds: 8 |
| Polar Surface Area: 153.56 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.56 | CX Basic pKa: 2.44 | CX LogP: 0.82 | CX LogD: -0.92 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.11 | Np Likeness Score: -1.94 |
References
| 1. Steeneck C, Kinzel O, Anderhub S, Hornberger M, Pinto S, Morschhaeuser B, Braun F, Kleymann G, Hoffmann T.. (2020) Discovery of Hydroxyamidine Based Inhibitors of IDO1 for Cancer Immunotherapy with Reduced Potential for Glucuronidation., 11 (2): [PMID:32071686] [10.1021/acsmedchemlett.9b00572] |
Source
Source(1):