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ID: ALA3612789
Max Phase: Preclinical
Molecular Formula: C23H21N3O5
Molecular Weight: 419.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCN1CCOCC1)c1ccccn21
Standard InChI: InChI=1S/C23H21N3O5/c27-21-15-5-3-7-24-19(15)22(28)20-18(21)17(16-6-1-2-9-26(16)20)23(29)31-12-4-8-25-10-13-30-14-11-25/h1-3,5-7,9H,4,8,10-14H2
Standard InChI Key: CMEJZBGTPMODEK-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: 419.44 | Molecular Weight (Monoisotopic): 419.1481 | AlogP: 1.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.21 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.71 | CX LogP: 1.51 | CX LogD: 1.50 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -0.91 |
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):