| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644602
Max Phase: Preclinical
Molecular Formula: C25H31F3N8O2
Molecular Weight: 532.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)N2CCC(N(C)C)CC2)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12
Standard InChI: InChI=1S/C25H31F3N8O2/c1-15-17(24(37)35-6-4-16(5-7-35)33(2)3)12-20-23(34-8-10-38-11-9-34)31-22(32-36(15)20)18-14-30-21(29)13-19(18)25(26,27)28/h12-14,16H,4-11H2,1-3H3,(H2,29,30)
Standard InChI Key: AQPRYXFAOBRUKB-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: 532.57 | Molecular Weight (Monoisotopic): 532.2522 | AlogP: 2.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.12 | Molecular Species: BASE | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.68 | CX LogP: 2.75 | CX LogD: 0.48 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.55 | Np Likeness Score: -1.42 |
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):