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ID: ALA4167540
Max Phase: Preclinical
Molecular Formula: C23H20FN3O4
Molecular Weight: 421.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCN1CCCCC1)c1c(F)cccn21
Standard InChI: InChI=1S/C23H20FN3O4/c24-15-7-5-11-27-19(15)17(23(30)31-13-12-26-9-2-1-3-10-26)16-20(27)22(29)18-14(21(16)28)6-4-8-25-18/h4-8,11H,1-3,9-10,12-13H2
Standard InChI Key: FLQIJXUJJIYFRP-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 (91556 Activities)
CCRF-CEM (65223 Activities)
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A549 (127892 Activities)
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Huh-7 (12904 Activities)
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DU-145 (51482 Activities)
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Associated Targets(non-human)
Topoisomerase I (119 Activities)
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DNA (609 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: 421.43 | Molecular Weight (Monoisotopic): 421.1438 | AlogP: 2.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.98 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.74 | CX LogP: 2.66 | CX LogD: 2.57 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -0.91 |
References
| 1. Yu Q, Yang H, Zhu TW, Yu LM, Chen JW, Gu LQ, Huang ZS, An LK.. (2018) Synthesis, cytotoxicity and structure-activity relationship of indolizinoquinolinedione derivatives as DNA topoisomerase IB catalytic inhibitors., 152 [PMID:29705710] [10.1016/j.ejmech.2018.04.040] |
Source
Source(1):