| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4470707
Max Phase: Preclinical
Molecular Formula: C18H20ClN3O
Molecular Weight: 329.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(Nc1ccc(Cl)cc1C)C(=O)N/N=C/c1ccccc1
Standard InChI: InChI=1S/C18H20ClN3O/c1-3-16(21-17-10-9-15(19)11-13(17)2)18(23)22-20-12-14-7-5-4-6-8-14/h4-12,16,21H,3H2,1-2H3,(H,22,23)/b20-12+
Standard InChI Key: XIOTYXFQWOQXIT-UDWIEESQSA-N
Associated Targets(Human)
HeLa (62764 Activities)
TDO2 Tchem Tryptophan 2,3-dioxygenase (1554 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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CT26 (928 Activities)
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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: 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: 329.83 | Molecular Weight (Monoisotopic): 329.1295 | AlogP: 3.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 53.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.67 | CX Basic pKa: 2.03 | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: -1.78 |
References
| 1. Zou Y, Hu Y, Ge S, Zheng Y, Li Y, Liu W, Guo W, Zhang Y, Xu Q, Lai Y.. (2019) Effective Virtual Screening Strategy toward heme-containing proteins: Identification of novel IDO1 inhibitors., 184 [PMID:31610376] [10.1016/j.ejmech.2019.111750] |
Source
Source(1):