ID: ALA354352
Chembl Id: CHEMBL354352
Cas Number: 177181-26-9
PubChem CID: 6442835
Max Phase: Preclinical
Molecular Formula: C15H11FN2
Molecular Weight: 238.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccc2[nH]cc(/C=C/c3ccncc3)c2c1
Standard InChI: InChI=1S/C15H11FN2/c16-13-3-4-15-14(9-13)12(10-18-15)2-1-11-5-7-17-8-6-11/h1-10,18H/b2-1+
Standard InChI Key: RXOULJUHAPQWKF-OWOJBTEDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 238.26 | Molecular Weight (Monoisotopic): 238.0906 | AlogP: 3.87 | #Rotatable Bonds: 2 |
| Polar Surface Area: 28.68 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.28 | CX LogP: 3.34 | CX LogD: 3.33 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.72 | Np Likeness Score: -0.71 |
| 1. Madge D, Hazelwood R, Iyer R, Jones H, Salter M. (1996) Novel tryptophan dioxygenase inhibitors and combined tryptophan dioxygenase/5-HT reuptake inhibitors, 6 (7): [10.1016/0960-894X(96)00124-2] |
Source(1):
