Drug Details

Name:

CHEMBL413179

PubChem ID:

44327881

Pathway:

Show KEGG pathways

InChI:

InChI=1S/C59H77N7O10/c1-7-34(5)49(54(71)63-46(57(74)75)27-41-32-60-43-22-16-15-21-42(41)43)65-55(72)50(35(6)8-2)64-53(70)45(28-47(67)68)61-52(69)44(23-33(3)4)62-56(73)51(48(39-17-11-9-12-18-39)40-19-13-10-14-20-40)66-58(76)59-29-36-24-37(30-59)26-38(25-36)31-59/h9-22,32-38,44-46,48-51,60H,7-8,23-31H2,1-6H3,(H,61,69)(H,62,73)(H,63,71)(H,64,70)(H,65,72)(H,66,76)(H,67,68)(H,74,75)/t34-,35-,36?,37?,38?,44-,45-,46-,49-,50-,51-,59?/m0/s1

SMILES:

CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)[C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(c1ccccc1)c1ccccc1)NC(=O)C12CC3CC(C2)CC(C1)C3)CC(C)C)CC(=O)O)C

Properties:

Formula:	C59H77N7O10	Atoms:	76
Molecular Weight:	1044.28	Rotatable Bonds:	32
H-bond Acceptors:	16	H-bond Donors:	9
logP:	8.7107

Targets:

Name	Uniprot ID	Source	References	Interaction
Endothelin B receptor	EDNRB_RAT	BindingDB	-	shows
Endothelin-1 receptor	EDNRA_HUMAN	BindingDB	-	shows

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Synonyms:

CHEBI:255638

CHEMBL413179

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