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

General Information of Drug (ID: DR1936)
Drug Name
GTPL-989
Synonyms
Endothelin-1; Endothelin 1 (HPLC); Endothelin 1, human; Endothelin I; 123626-67-5; ENDOTHELIN 1-HUMAN; BDBM50155246; CHEMBL3775234; ET-1; Endothelin 1, >=97% (HPLC), powder; Endothelin 1??, Vetec(TM) reagent grade, >=97%; GTPL989
Indication Pulmonary hypertension [ICD11: BB01] Preclinical [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 2491.9 Topological Polar Surface Area 1040
Heavy Atom Count 171 Rotatable Bond Count 47
Hydrogen Bond Donor Count 32 Hydrogen Bond Acceptor Count 40
Cross-matching ID
PubChem CID
16212950
CAS Number
123626-67-5
TTD Drug ID
D05OEO
Formula
C109H159N25O32S5
Canonical SMILES
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CN=CN3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CO)CO)CC(C)C)CCSC)CC(=O)O)CCCCN)CCC(=O)O)CO)N
InChI
1S/C109H163N25O32S/c1-16-56(9)86(113)104(159)134-88(57(10)17-2)106(161)129-78(43-64-47-115-69-28-22-21-27-67(64)69)108(163)166-109(164)79(46-84(141)142)128-97(152)72(39-53(3)4)124-99(154)75(44-65-48-114-52-116-65)122-90(145)59(12)118-96(151)73(41-62-25-19-18-20-26-62)125-98(153)74(42-63-30-32-66(138)33-31-63)126-105(160)87(55(7)8)133-92(147)61(14)117-94(149)71(121-95(150)70(29-23-24-37-110)120-100(155)76(45-83(139)140)123-93(148)68(112)36-38-167-15)34-35-85(143)165-107(162)77(40-54(5)6)127-102(157)82(51-137)132-103(158)81(50-136)131-91(146)60(13)119-101(156)80(49-135)130-89(144)58(11)111/h18-22,25-28,30-33,47-48,52-61,65,68,70-82,86-88,115,135-138H,16-17,23-24,29,34-46,49-51,110-113H2,1-15H3,(H,117,149)(H,118,151)(H,119,156)(H,120,155)(H,121,150)(H,122,145)(H,123,148)(H,124,154)(H,125,153)(H,126,160)(H,127,157)(H,128,152)(H,129,161)(H,130,144)(H,131,146)(H,132,158)(H,133,147)(H,134,159)(H,139,140)(H,141,142)/t56-,57-,58-,59-,60-,61-,65?,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,86-,87-,88-/m0/s1
InChIKey
ZUBDGKVDJUIMQQ-ZTNLKOGPSA-N
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
Unclear DM009999 N. A. Other reaction - Degradation 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006971 GTPL-989 Unclear Other reaction - Degradation CPA4 [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Carboxypeptidase A4 (CPA4) DME0593 Homo sapiens
CBPA4_HUMAN
3.4.17.1
[2]
References
1 The importance of endothelin-1 for vascular dysfunction in cardiovascular disease. Cardiovasc Res. 2007 Oct 1;76(1):8-18.
2 Rapid degradation of endothelin-1 by an enzyme released by the rat isolated perfused mesentery. Br J Pharmacol. 1995 Feb;114(4):867-71.
3 Studies on pharmacokinetic drug interaction potential of vinpocetine. Medicines (Basel). 2015 Jun 5;2(2):93-105.

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