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ID: ALA4549976
Max Phase: Preclinical
Molecular Formula: C14H16F3N7O5S2
Molecular Weight: 483.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)NCC(=O)NCCSc1nonc1/C(=N/O)Nc1ccc(F)c(C(F)F)c1
Standard InChI: InChI=1S/C14H16F3N7O5S2/c15-9-2-1-7(5-8(9)12(16)17)21-13(22-26)11-14(24-29-23-11)30-4-3-19-10(25)6-20-31(18,27)28/h1-2,5,12,20,26H,3-4,6H2,(H,19,25)(H,21,22)(H2,18,27,28)
Standard InChI Key: UUFNDICJWPLMFY-UHFFFAOYSA-N
Associated Targets(Human)
IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)
UGT1A9 Tbio UDP-glucuronosyltransferase 1-9 (343 Activities)
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TDO2 Tchem Tryptophan 2,3-dioxygenase (1554 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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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: 483.45 | Molecular Weight (Monoisotopic): 483.0606 | AlogP: 0.40 | #Rotatable Bonds: 10 |
| Polar Surface Area: 184.83 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.60 | CX Basic pKa: | CX LogP: -0.50 | CX LogD: -2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.08 | Np Likeness Score: -2.05 |
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):