(S)-2-{[(4R,7S,10R,13S)-13-(2-Acetylamino-3,3-diphenyl-propionylamino)-7-((S)-sec-butyl)-10-carboxymethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carbonyl]-amino}-3-(1H-indol-3-yl)-propionic acid

ID: ALA2370245

Chembl Id: CHEMBL2370245

PubChem CID: 73350066

Max Phase: Preclinical

Molecular Formula: C44H51N7O10S2

Molecular Weight: 902.07

Molecule Type: Protein

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](NC(C)=O)C(c2ccccc2)c2ccccc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O

Standard InChI:  InChI=1S/C44H51N7O10S2/c1-4-24(2)37-42(58)49-34(41(57)48-32(44(60)61)19-28-21-45-30-18-12-11-17-29(28)30)23-63-62-22-33(40(56)47-31(20-35(53)54)39(55)51-37)50-43(59)38(46-25(3)52)36(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-18,21,24,31-34,36-38,45H,4,19-20,22-23H2,1-3H3,(H,46,52)(H,47,56)(H,48,57)(H,49,58)(H,50,59)(H,51,55)(H,53,54)(H,60,61)/t24-,31+,32-,33+,34-,37-,38+/m0/s1

Standard InChI Key:  DLTKIIYVGQMDMK-HKVTWNDMSA-N

Associated Targets(Human)

EDNRA Tclin Endothelin receptor ET-A (5008 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Ednrb Endothelin receptor ET-B (454 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: ProteinTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 902.07Molecular Weight (Monoisotopic): 901.3139AlogP: 2.47#Rotatable Bonds: 15
Polar Surface Area: 264.99Molecular Species: ACIDHBA: 10HBD: 9
#RO5 Violations: 2HBA (Lipinski): 17HBD (Lipinski): 9#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.52CX Basic pKa: CX LogP: 1.94CX LogD: -4.53
Aromatic Rings: 4Heavy Atoms: 63QED Weighted: 0.08Np Likeness Score: 0.53

References

1. Cody WL, He JX, DePue PL, Waite LA, Leonard DM, Sefler AM, Kaltenbronn JS, Haleen SJ, Walker DM, Flynn MA..  (1995)  Structure-activity relationships of the potent combined endothelin-A/endothelin-B receptor antagonist Ac-DDip16-Leu-Asp-Ile-Ile-Trp21: development of endothelin-B receptor selective antagonists.,  38  (15): [PMID:7636842] [10.1021/jm00015a003]

Source