| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4470562
Max Phase: Preclinical
Molecular Formula: C22H22ClN3O2
Molecular Weight: 395.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(Nc1ccc(Cl)cc1C)C(=O)N/N=C/c1c(O)ccc2ccccc12
Standard InChI: InChI=1S/C22H22ClN3O2/c1-3-19(25-20-10-9-16(23)12-14(20)2)22(28)26-24-13-18-17-7-5-4-6-15(17)8-11-21(18)27/h4-13,19,25,27H,3H2,1-2H3,(H,26,28)/b24-13+
Standard InChI Key: PXDXAUOKFYVERK-ZMOGYAJESA-N
Associated Targets(Human)
IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)
HeLa (62764 Activities)
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Associated Targets(non-human)
Ido1 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: 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: 395.89 | Molecular Weight (Monoisotopic): 395.1401 | AlogP: 4.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.57 | CX Basic pKa: 1.70 | CX LogP: 5.15 | CX LogD: 5.12 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: -1.31 |
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):