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ID: ALA485608
Max Phase: Preclinical
Molecular Formula: C26H20N4O3
Molecular Weight: 436.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccccc1Nc1c2c(=O)nc(-c3ccccc3)nc-2n(C)c2ccccc12
Standard InChI: InChI=1S/C26H20N4O3/c1-30-20-15-9-7-13-18(20)22(27-19-14-8-6-12-17(19)26(32)33-2)21-24(30)28-23(29-25(21)31)16-10-4-3-5-11-16/h3-15,27H,1-2H3
Standard InChI Key: SEHHXRQZLLLNJO-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-HSB-2 188 Activities
KB 17409 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 436.47 | Molecular Weight (Monoisotopic): 436.1535 | AlogP: 4.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.11 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.33 | CX Basic pKa: | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: -0.76 |
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):