| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA485400
Max Phase: Preclinical
Molecular Formula: C27H24N4O
Molecular Weight: 420.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c2nc(-c3ccccc3)nc(=O)c-2c(NCCc2ccccc2)c2ccccc21
Standard InChI: InChI=1S/C27H24N4O/c1-2-31-22-16-10-9-15-21(22)24(28-18-17-19-11-5-3-6-12-19)23-26(31)29-25(30-27(23)32)20-13-7-4-8-14-20/h3-16,28H,2,17-18H2,1H3
Standard InChI Key: RZKGDZQRDQIGRR-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-HSB-2 188 Activities
KB 17409 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 420.52 | Molecular Weight (Monoisotopic): 420.1950 | AlogP: 5.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -0.81 |
References
| 1. Shrestha AR, Ali HI, Ashida N, Nagamatsu T.. (2008) Antitumor studies. Part 5: Synthesis, antitumor activity, and molecular docking study of 5-(monosubstituted amino)-2-deoxo-2-phenyl-5-deazaflavins., 16 (20): [PMID:18819815] [10.1016/j.bmc.2008.09.022] |
Source
Source(1):