Drug Details

Name:

CHEMBL431971

PubChem ID:

44311534

Pathway:

Show KEGG pathways

InChI:

InChI=1S/C50H67N7O8.C2H4O2/c1-9-31(5)43(47(62)51-26-25-36-29-52-38-24-18-17-23-37(36)38)56-49(64)45(32(6)10-2)57(8)50(65)40(28-41(59)60)55-46(61)39(27-30(3)4)54-48(63)44(53-33(7)58)42(34-19-13-11-14-20-34)35-21-15-12-16-22-35;1-2(3)4/h11-24,29-32,39-40,42-45,52H,9-10,25-28H2,1-8H3,(H,51,62)(H,53,58)(H,54,63)(H,55,61)(H,56,64)(H,59,60);1H3,(H,3,4)/t31?,32?,39?,40?,43?,44-,45?;/m0./s1

SMILES:

CC(=O)O.CCC(C(N(C(=O)C(NC(=O)C(NC(=O)[C@H](C(c1ccccc1)c1ccccc1)NC(=O)C)CC(C)C)CC(=O)O)C)C(=O)NC(C(=O)NCCc1c[nH]c2c1cccc2)C(CC)C)C

Properties:

Formula:	C52H71N7O10	Atoms:	69
Molecular Weight:	954.161	Rotatable Bonds:	30
H-bond Acceptors:	16	H-bond Donors:	8
logP:	7.1032

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:214045

CHEMBL431971

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