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ID: ALA120835
Max Phase: Preclinical
Molecular Formula: C20H13ClN2O6
Molecular Weight: 412.79
Molecule Type: Small molecule
Associated Items:
ID: ALA120835
Max Phase: Preclinical
Molecular Formula: C20H13ClN2O6
Molecular Weight: 412.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1c2cc3c(cc2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2CCCCl)OCO3
Standard InChI: InChI=1S/C20H13ClN2O6/c21-4-1-5-22-18-12-7-15-16(29-9-28-15)8-13(12)19(24)17(18)11-3-2-10(23(26)27)6-14(11)20(22)25/h2-3,6-8H,1,4-5,9H2
Standard InChI Key: SDOYHGOHOXTXFO-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 412.79 | Molecular Weight (Monoisotopic): 412.0462 | AlogP: 3.48 | #Rotatable Bonds: 4 |
Polar Surface Area: 100.67 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.41 | CX LogD: 2.41 |
Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.29 | Np Likeness Score: -0.21 |
1. Morrell A, Antony S, Kohlhagen G, Pommier Y, Cushman M.. (2004) Synthesis of nitrated indenoisoquinolines as topoisomerase I inhibitors., 14 (14): [PMID:15203138] [10.1016/j.bmcl.2004.05.022] |
2. Xiao X, Antony S, Pommier Y, Cushman M.. (2005) On the binding of indeno[1,2-c]isoquinolines in the DNA-topoisomerase I cleavage complex., 48 (9): [PMID:15857129] [10.1021/jm050017y] |
3. Xiao X, Miao ZH, Antony S, Pommier Y, Cushman M.. (2005) Dihydroindenoisoquinolines function as prodrugs of indenoisoquinolines., 15 (11): [PMID:15911256] [10.1016/j.bmcl.2005.03.101] |
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