ID: ALA425403
Chembl Id: CHEMBL425403
PubChem CID: 9573924
Max Phase: Preclinical
Molecular Formula: C17H17N5
Molecular Weight: 291.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/N=C(N)/N=C(\N)Nc1cc2ccccc2c2ccccc12
Standard InChI: InChI=1S/C17H17N5/c1-20-16(18)22-17(19)21-15-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)15/h2-10H,1H3,(H5,18,19,20,21,22)
Standard InChI Key: HPIFGVIJVOGIGI-UHFFFAOYSA-N
Alternative Forms:
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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 |
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| Molecular Weight: 291.36 | Molecular Weight (Monoisotopic): 291.1484 | AlogP: 2.66 | #Rotatable Bonds: 1 |
| Polar Surface Area: 88.79 | Molecular Species: BASE | HBA: 1 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.52 | CX LogP: 2.49 | CX LogD: 0.16 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.37 | Np Likeness Score: -0.37 |
| 1. Rogers JP, Beuscher AE, Flajolet M, McAvoy T, Nairn AC, Olson AJ, Greengard P.. (2006) Discovery of protein phosphatase 2C inhibitors by virtual screening., 49 (5): [PMID:16509582] [10.1021/jm051033y] |
| 2. PubChem BioAssay data set, |
| 3. 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] |
| 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] |
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