| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648964
Max Phase: Preclinical
Molecular Formula: C22H27F3N8O2
Molecular Weight: 492.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CCCNC(=O)c1cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn2c1
Standard InChI: InChI=1S/C22H27F3N8O2/c1-31(2)5-3-4-27-21(34)14-10-17-20(32-6-8-35-9-7-32)29-19(30-33(17)13-14)15-12-28-18(26)11-16(15)22(23,24)25/h10-13H,3-9H2,1-2H3,(H2,26,28)(H,27,34)
Standard InChI Key: XEFVNTZPRCUYMR-UHFFFAOYSA-N
Associated Targets(Human)
SJRH30 203 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 492.51 | Molecular Weight (Monoisotopic): 492.2209 | AlogP: 1.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 113.91 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 2.40 | CX LogD: 0.50 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.48 | Np Likeness Score: -1.39 |
References
| 1. Xiang HY, Chen YH, Wang Y, Zhang X, Ding J, Meng LH, Yang CH.. (2020) Design, synthesis and antiproliferative activity evaluation of a series of pyrrolo[2,1-f][1,2,4]triazine derivatives., 30 (12): [PMID:32317209] [10.1016/j.bmcl.2020.127194] |
Source
Source(1):