Drug Details

Name:

CHEMBL87724

PubChem ID:

44321075

Pathway:

Show KEGG pathways

InChI:

InChI=1S/C38H50N6O9/c1-6-22(4)33(37(51)43-31(38(52)53)18-25-20-39-27-15-11-10-14-26(25)27)44-36(50)30(19-32(46)47)42-34(48)28(16-21(2)3)41-35(49)29(40-23(5)45)17-24-12-8-7-9-13-24/h7-15,20-22,28-31,33,39H,6,16-19H2,1-5H3,(H,40,45)(H,41,49)(H,42,48)(H,43,51)(H,44,50)(H,46,47)(H,52,53)/t22-,28-,29+,30-,31-,33-/m0/s1

SMILES:

CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C)CC(C)C)CC(=O)O)C

Properties:

Formula:	C38H50N6O9	Atoms:	53
Molecular Weight:	734.838	Rotatable Bonds:	25
H-bond Acceptors:	14	H-bond Donors:	8
logP:	4.003

Targets:

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

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Synonyms:

CHEBI:240462

CHEMBL87724

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