Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR0217)
Drug Name
Bleomycin
Synonyms
Blenoxane; Bleocin; Bleomicin; Bleomicina; Bleomicina [INN-Spanish]; Bleomycin A(2); Bleomycin B(2); Bleomycin [INN:BAN]; Bleomycin [INN]; Bleomycin antibiotic complex; Bleomycin sulfate; Bleomycine; Bleomycine [INN-French]; Bleomycins; Bleomycinum; Bleomycinum [INN-Latin]; LMPK14000006; LS-524; bleomycin; bleomycin a2; 11056-06-7; AC1NSEJD; BLM; Bleo; C55H85N17O21S3; CCRIS 2754; DB00290; HSDB 3208; NDC 0015-3010; NSC 125066; SCHEMBL21090952
Indication Anaplastic large cell lymphoma [ICD11: 2A90] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 1415.6 Topological Polar Surface Area 685
Heavy Atom Count 96 Rotatable Bond Count 36
Hydrogen Bond Donor Count 20 Hydrogen Bond Acceptor Count 31
Cross-matching ID
PubChem CID
5360373
PubChem SID
39383966 ; 46509116 ; 49854722 ; 53788293 ; 57361999 ; 74382089 ; 80882044 ; 114148193 ; 124766119 ; 134989412 ; 160963638 ; 176262128 ; 179661650
ChEBI ID
ChEBI:3139
CAS Number
11056-06-7
TTD Drug ID
D06UVD
Formula
C55H84N17O21S3+
Canonical SMILES
CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(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)NCCC[S+](C)C)O
InChI
1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29?,30?,34-,35-,36-,37?,38?,39?,40?,41-,42?,43?,53?,54?/m0/s1
InChIKey
OYVAGSVQBOHSSS-WXFSZRTFSA-O
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Deamido bleomycin A(2) DM001430 N. A. Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000375 Bleomycin Deamido bleomycin A(2) Unclear BLMH [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Bleomycin hydrolase (BLMH) DME0086 Homo sapiens
BLMH_HUMAN
3.4.22.40
[2]
References
1 Bleomycin was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 The C-terminus of human bleomycin hydrolase is required for protection against bleomycin-induced chromosomal damage. Mutat Res. 1998 Oct 12;421(1):1-7.
3 Total synthesis of deamido bleomycin a(2), the major catabolite of the antitumor agent bleomycin J Am Chem Soc. 2002 Aug 14;124(32):9476-88. doi: 10.1021/ja012741l.

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