(S)-3-{(S)-2-[(R)-2-Acetylamino-3-(1H-indol-3-yl)-propionylamino]-5-amino-pentanoylamino}-N-((1S,2R)-1-{(1S,2R)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-succinamic acid

ID: ALA150719

PubChem CID: 44366033

Max Phase: Preclinical

Molecular Formula: C45H61N9O10

Molecular Weight: 888.04

Molecule Type: Protein

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC

Standard InChI:  InChI=1S/C45H61N9O10/c1-6-24(3)38(43(61)52-36(45(63)64)20-28-23-48-32-16-11-9-14-30(28)32)54-44(62)39(25(4)7-2)53-42(60)35(21-37(56)57)51-40(58)33(17-12-18-46)50-41(59)34(49-26(5)55)19-27-22-47-31-15-10-8-13-29(27)31/h8-11,13-16,22-25,33-36,38-39,47-48H,6-7,12,17-21,46H2,1-5H3,(H,49,55)(H,50,59)(H,51,58)(H,52,61)(H,53,60)(H,54,62)(H,56,57)(H,63,64)/t24-,25-,33+,34-,35+,36+,38+,39+/m1/s1

Standard InChI Key:  ZMZJOZFSFHZWRN-FEBBOSPPSA-N

Molfile:  

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M  END

Associated Targets(Human)

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

Associated Targets(non-human)

Ednra Endothelin receptor ET-A (31 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: 888.04Molecular Weight (Monoisotopic): 887.4541AlogP: 1.75#Rotatable Bonds: 25
Polar Surface Area: 306.80Molecular Species: ZWITTERIONHBA: 9HBD: 11
#RO5 Violations: 2HBA (Lipinski): 19HBD (Lipinski): 12#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.65CX Basic pKa: 9.60CX LogP: -1.06CX LogD: -3.87
Aromatic Rings: 4Heavy Atoms: 64QED Weighted: 0.05Np Likeness Score: 0.18

References

1. Spellmeyer DC, Brown S, Stauber GB, Geysen H, Valerio R.  (1993)  Endothelin receptor ligands. replacement net approach to SAR determination of potent hexapeptides,  (4): [10.1016/S0960-894X(01)81219-1]

Source