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ID: ALA3612790
Max Phase: Preclinical
Molecular Formula: C23H21N3O4
Molecular Weight: 403.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCN1CCCC1)c1ccccn21
Standard InChI: InChI=1S/C23H21N3O4/c27-21-15-7-5-9-24-19(15)22(28)20-18(21)17(16-8-1-2-13-26(16)20)23(29)30-14-6-12-25-10-3-4-11-25/h1-2,5,7-9,13H,3-4,6,10-12,14H2
Standard InChI Key: PNRKCTWVZOEVKA-UHFFFAOYSA-N
Associated Targets(Human)
DNA topoisomerase I 7553 Activities
HL-60 67320 Activities
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CA46 271 Activities
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HeLa 62764 Activities
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A549 127892 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: 403.44 | Molecular Weight (Monoisotopic): 403.1532 | AlogP: 2.75 | #Rotatable Bonds: 5 |
| 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: 8.03 | CX LogP: 2.13 | CX LogD: 1.41 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: -0.77 |
References
| 1. Yu LM, Zhang XR, Li XB, Yang Y, Wei HY, He XX, Gu LQ, Huang ZS, Pommier Y, An LK.. (2015) Synthesis and biological evaluation of 6-substituted indolizinoquinolinediones as catalytic DNA topoisomerase I inhibitors., 101 [PMID:26188908] [10.1016/j.ejmech.2015.07.007] |
Source
Source(1):