| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA583208
Max Phase: Preclinical
Molecular Formula: C27H19F3N6O2
Molecular Weight: 516.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(-n2ccc3c(NC(=O)c4ccccc4)ncnc32)cc1)Nc1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C27H19F3N6O2/c28-27(29,30)18-7-4-8-20(15-18)34-26(38)33-19-9-11-21(12-10-19)36-14-13-22-23(31-16-32-24(22)36)35-25(37)17-5-2-1-3-6-17/h1-16H,(H2,33,34,38)(H,31,32,35,37)
Standard InChI Key: GCRWFPGIBJORRR-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: 516.48 | Molecular Weight (Monoisotopic): 516.1522 | AlogP: 6.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.62 | CX Basic pKa: 1.99 | CX LogP: 6.11 | CX LogD: 6.11 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.25 | Np Likeness Score: -1.54 |
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):