| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA565255
Max Phase: Preclinical
Molecular Formula: C19H14Cl2N6O
Molecular Weight: 413.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ccn2-c1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
Standard InChI: InChI=1S/C19H14Cl2N6O/c20-15-6-3-12(9-16(15)21)26-19(28)25-11-1-4-13(5-2-11)27-8-7-14-17(22)23-10-24-18(14)27/h1-10H,(H2,22,23,24)(H2,25,26,28)
Standard InChI Key: QGDYELVPVSSWKI-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: 413.27 | Molecular Weight (Monoisotopic): 412.0606 | AlogP: 4.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.60 | CX Basic pKa: 5.92 | CX LogP: 4.52 | CX LogD: 4.50 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -1.44 |
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):