Name: Afeletecan free base
Rating: 5 (10 reviews)

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HIT ID:HIT212710190
Cas No:215604-75-4
常用名:Afeletecan free base
别名:BAY56-3722, BAY-563722, BAY 56-3722, Afeletecan
别名:BAY56-3722, BAY-563722, BAY 56-3722, Afeletecan
IUPAC:(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl (2R)-2-[(2R)-2-{[(4-{[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}phenyl)carbamothioyl]amino}-3-(1H-imidazol-4-yl)propanamido]-3-methylbutanoate
IUPAC:(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl (2R)-2-[(2R)-2-{[(4-{[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}phenyl)carbamothioyl]amino}-3-(1H-imidazol-4-yl)propanamido]-3-methylbutanoate
InChI key:SLOJCSGNHWIKIG-JNYZSSQASA-N

分子式:C45H49N7O11S
分子量:895.99
氢键供体数 (HBD):6
氢键受体数 (HBA):11
LogP:2.9594772
SMILES:[H][C@@](Cc1c[nH]cn1)(NC(=S)Nc1ccc(O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]2O)cc1)C(=O)N[C@@]([H])(C(C)C)C(=O)O[C@]1(CC)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O
SMILES:[H][C@@](Cc1c[nH]cn1)(NC(=S)Nc1ccc(O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]2O)cc1)C(=O)N[C@@]([H])(C(C)C)C(=O)O[C@]1(CC)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O

Afeletecan is a water-soluble camptothecin derivative. Afeletecan stabilizes the topoisomerase I-DNA covalent complex and forms an enzyme-drug-DNA ternary complex. Both the initial cleavage reaction and religation steps are inhibited and subsequent collision of the replication fork with the cleaved strand of DNA results in inhibition of DNA replication, double-strand DNA breakage, and triggering of apoptosis.

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