| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3103854
Max Phase: Preclinical
Molecular Formula: C24H21N3O4
Molecular Weight: 415.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1C(=O)C1=C(C[C@H](Cn3cc(-c4ccccc4)nn3)O[C@@H]1C)C2=O
Standard InChI: InChI=1S/C24H21N3O4/c1-14-21-18(23(28)17-9-6-10-20(30-2)22(17)24(21)29)11-16(31-14)12-27-13-19(25-26-27)15-7-4-3-5-8-15/h3-10,13-14,16H,11-12H2,1-2H3/t14-,16-/m1/s1
Standard InChI Key: RHGXPWJMJQUARQ-GDBMZVCRSA-N
Associated Targets(Human)
MDA-MB-231 (73002 Activities)
IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)
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Associated Targets(non-human)
Ido1 Indoleamine 2,3-dioxygenase 1 (313 Activities)
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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: 415.45 | Molecular Weight (Monoisotopic): 415.1532 | AlogP: 3.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.65 | Np Likeness Score: 0.03 |
References
| 1. Heapy AM, Patterson AV, Smaill JB, Jamieson SM, Guise CP, Sperry J, Hume PA, Rathwell K, Brimble MA.. (2013) Synthesis and cytotoxicity of pyranonaphthoquinone natural product analogues under bioreductive conditions., 21 (24): [PMID:24436995] [10.1016/j.bmc.2013.09.052] |
| 2. Röhrig UF, Majjigapu SR, Vogel P, Zoete V, Michielin O.. (2015) Challenges in the Discovery of Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors., 58 (24): [PMID:25970480] [10.1021/acs.jmedchem.5b00326] |
| 3. Wang XX, Sun SY, Dong QQ, Wu XX, Tang W, Xing YQ.. (2019) Recent advances in the discovery of indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors., 10 (10): [PMID:32055299] [10.1039/C9MD00208A] |
| 4. Singh R, Salunke DB.. (2021) Diverse chemical space of indoleamine-2,3-dioxygenase 1 (Ido1) inhibitors., 211 [PMID:33341650] [10.1016/j.ejmech.2020.113071] |
Source
Source(1):