| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA566775
Max Phase: Preclinical
Molecular Formula: C20H14F3N5O
Molecular Weight: 397.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ccn2-c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1
Standard InChI: InChI=1S/C20H14F3N5O/c21-20(22,23)13-3-1-2-12(10-13)19(29)27-14-4-6-15(7-5-14)28-9-8-16-17(24)25-11-26-18(16)28/h1-11H,(H,27,29)(H2,24,25,26)
Standard InChI Key: IHIKBVHWWIQIQY-UHFFFAOYSA-N
Associated Targets(Human)
HS27 243 Activities
Molecule Features
| 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 |
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: 397.36 | Molecular Weight (Monoisotopic): 397.1150 | AlogP: 4.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.92 | CX LogP: 4.13 | CX LogD: 4.12 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -1.49 |
References
| 1. Jung MH, Kim H, Choi WK, El-Gamal MI, Park JH, Yoo KH, Sim TB, Lee SH, Baek D, Hah JM, Cho JH, Oh CH.. (2009) Synthesis of pyrrolo[2,3-d]pyrimidine derivatives and their antiproliferative activity against melanoma cell line., 19 (23): [PMID:19857963] [10.1016/j.bmcl.2009.10.051] |
Source
Source(1):