Details of the Drug

General Information of Drug (ID: DM3QKWP)

Drug Name

NC-0604

Synonyms

Bleomycin analogue (antibacterial, antitumoral), Institute of Medicinial Biotechnology Chinese Academy of Medical Sciences

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Investigative	[1]
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Structure

3D MOL

2D MOL

Chemical Identifiers

Formula: C59H94N20O21S2
Canonical SMILES: CC1=C(N=C(N=C1NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNCCCCNCCC(=O)N)O)C(CC(=O)N)NCC(C(=O)N)N)N
InChI: 1S/C59H94N20O21S2/c1-24(52(91)77-38(27(4)82)54(93)70-15-9-37-74-32(22-101-37)56-75-31(21-102-56)53(92)69-13-7-12-66-10-5-6-11-67-14-8-35(61)83)40(85)26(3)73-55(94)39(76-50-25(2)48(63)78-51(79-50)29(16-36(62)84)71-17-28(60)49(64)90)45(30-18-68-23-72-30)98-58-47(43(88)41(86)33(19-80)97-58)99-57-44(89)46(100-59(65)95)42(87)34(20-81)96-57/h18,21-24,26-29,33-34,38-47,57-58,66-67,71,80-82,85-89H,5-17,19-20,60H2,1-4H3,(H2,61,83)(H2,62,84)(H2,64,90)(H2,65,95)(H,68,72)(H,69,92)(H,70,93)(H,73,94)(H,77,91)(H3,63,76,78,79)/t24?,26?,27?,28?,29?,33-,34+,38?,39+,40?,41+,42+,43-,44-,45?,46-,47-,57-,58-/m0/s1
InChIKey: KARUSHFAXMKMET-FOGSEAEJSA-N

Cross-matching ID

References

1	The ChEMBL database in 2017. Nucleic Acids Res. 2017 Jan 4;45(D1):D945-D954.