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ID: ALA484576
Max Phase: Preclinical
Molecular Formula: C25H20N4O
Molecular Weight: 392.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Nc2c3c(=O)nc(-c4ccccc4)nc-3n(C)c3ccccc23)cc1
Standard InChI: InChI=1S/C25H20N4O/c1-16-12-14-18(15-13-16)26-22-19-10-6-7-11-20(19)29(2)24-21(22)25(30)28-23(27-24)17-8-4-3-5-9-17/h3-15,26H,1-2H3
Standard InChI Key: ITNMUPMRJFTWOX-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: 392.46 | Molecular Weight (Monoisotopic): 392.1637 | AlogP: 5.15 | #Rotatable Bonds: 3 |
| 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: 13.45 | CX Basic pKa: | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -0.91 |
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):