| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643948
Max Phase: Preclinical
Molecular Formula: C21H24F3N7O2
Molecular Weight: 463.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCNC(=O)c1cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn2c1
Standard InChI: InChI=1S/C21H24F3N7O2/c1-2-3-4-26-20(32)13-9-16-19(30-5-7-33-8-6-30)28-18(29-31(16)12-13)14-11-27-17(25)10-15(14)21(22,23)24/h9-12H,2-8H2,1H3,(H2,25,27)(H,26,32)
Standard InChI Key: KQGHRDLSIMEZJO-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: 463.46 | Molecular Weight (Monoisotopic): 463.1944 | AlogP: 2.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.67 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.11 | CX LogP: 3.59 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.54 | Np Likeness Score: -1.31 |
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):