| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2332688
Max Phase: Preclinical
Molecular Formula: C17H12N2O3
Molecular Weight: 292.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c[nH]c3c2C(=O)c2cc[nH]c2C3=O)cc1
Standard InChI: InChI=1S/C17H12N2O3/c1-22-10-4-2-9(3-5-10)12-8-19-15-13(12)16(20)11-6-7-18-14(11)17(15)21/h2-8,18-19H,1H3
Standard InChI Key: WHRBKXYATFHGDI-UHFFFAOYSA-N
Associated Targets(Human)
Indoleamine 2,3-dioxygenase 6650 Activities
Associated Targets(non-human)
Tryptophan 2,3-dioxygenase 195 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Indoleamine 2,3-dioxygenase 1 313 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: 292.29 | Molecular Weight (Monoisotopic): 292.0848 | AlogP: 2.79 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.95 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.60 | CX Basic pKa: | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.60 | Np Likeness Score: 0.82 |
References
| 1. Dolušić E, Larrieu P, Meinguet C, Colette D, Rives A, Blanc S, Ferain T, Pilotte L, Stroobant V, Wouters J, Van den Eynde B, Masereel B, Delfourne E, Frédérick R.. (2013) Indoleamine 2,3-dioxygenase inhibitory activity of derivatives of marine alkaloid tsitsikammamine A., 23 (1): [PMID:23218716] [10.1016/j.bmcl.2012.11.036] |
Source
Source(1):