IBD Research Resource Center

BioID	bio2698
Name	RUBITECAN
ChEMBL ID	CHEMBL77305
Molecular Formula	C20H15N3O6
Molecular Weight	393.36
Molecular Weight (Monoisotopic)	393.0961
Type	Small molecule
Max Phase	Phase 3
Target ID	Tar12
Target Name	Toll-like receptor 9 (TLR9)
Synonyms	9-NC\|9-NITRO-20(S)-CAMPTOTHECIN\|9-NITRO-20-(S)-CAMPTOTHECIN\|9-NITROCAMPTOTHECIN\|RFS 2000\|RFS-2000\|RFS2000\|RUBITECAN
Smiles	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1
Inchi	InChI=1S/C20H15N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1
Inchi Key	VHXNKPBCCMUMSW-FQEVSTJZSA-N
Molecular Species	NEUTRAL
Targets	59.0
Bioactivities	118.0
Np Likeness Score	0.56
Records Key	['19', '9NC', 'SID50113013', 'Rubitecan', 'RUBITECAN', 'rubitecan', 'RUBITECAN', 'Rubitecan', 'SID144206150', 'RUBITECAN', '9-Nitrocamptothecin', 'Rubitecan', '9-Nitrocamptothecin', 'rubitecan', 'COVC-2285770463', 'MMV1580796', 'rubitecan', 'rubitecan']
Records Name	['4-Ethyl-4-hydroxy-10-nitro-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', '(S)-4-Ethyl-4-hydroxy-10-nitro-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', 'SID50113013', 'Rubitecan', 'RUBITECAN', 'rubitecan', 'RUBITECAN', 'Rubitecan', 'SID144206150', 'RUBITECAN', '9-Nitrocamptothecin', 'Rubitecan', '9-Nitrocamptothecin', 'rubitecan', 'RUBITECAN', 'C0088758', 'rubitecan', 'rubitecan']
Withdrawn Flag	False
Orphan	0