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ID: ALA484211
Max Phase: Preclinical
Molecular Formula: C27H32N4O
Molecular Weight: 428.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCNc1c2c(=O)nc(-c3ccccc3)nc-2n(C)c2ccc(C)cc12
Standard InChI: InChI=1S/C27H32N4O/c1-4-5-6-7-8-12-17-28-24-21-18-19(2)15-16-22(21)31(3)26-23(24)27(32)30-25(29-26)20-13-10-9-11-14-20/h9-11,13-16,18,28H,4-8,12,17H2,1-3H3
Standard InChI Key: DNKNPVDBNCBQPY-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: 428.58 | Molecular Weight (Monoisotopic): 428.2576 | AlogP: 6.18 | #Rotatable Bonds: 9 |
| 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: 0.09 | CX LogP: 5.11 | CX LogD: 5.11 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.26 | Np Likeness Score: -0.70 |
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):