ID: ALA4103505
Chembl Id: CHEMBL4103505
Cas Number: 6339-33-9
PubChem CID: 224502
Max Phase: Preclinical
Molecular Formula: C14H10N2
Molecular Weight: 206.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C1C(c2ccccc2)=Nc2ccccc21
Standard InChI: InChI=1S/C14H10N2/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9,15H
Standard InChI Key: ZQMAICYNJSHFAG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 206.25 | Molecular Weight (Monoisotopic): 206.0844 | AlogP: 3.19 | #Rotatable Bonds: 1 |
| Polar Surface Area: 36.21 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.64 | CX LogP: 3.45 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.74 | Np Likeness Score: -0.03 |
| 1. Tomek P, Palmer BD, Flanagan JU, Sun C, Raven EL, Ching LM.. (2017) Discovery and evaluation of inhibitors to the immunosuppressive enzyme indoleamine 2,3-dioxygenase 1 (IDO1): Probing the active site-inhibitor interactions., 126 [PMID:28011425] [10.1016/j.ejmech.2016.12.029] |
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