(S)-4-((4R,7S,10S,13S,16S,19R)-13-((1H-indol-3-yl)methyl)-10-(4-aminobutyl)-16-benzyl-4-((S)-1-carboxy-2-methylpropylcarbamoyl)-20,20-dimethyl-7-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-ylamino)-3-amino-4-oxobutanoic acid

ID: ALA3315140

Chembl Id: CHEMBL3315140

PubChem CID: 118708005

Max Phase: Preclinical

Molecular Formula: C56H70N10O11S2

Molecular Weight: 1123.37

Molecule Type: Protein

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1)C(=O)O

Standard InChI:  InChI=1S/C56H70N10O11S2/c1-31(2)46(55(76)77)65-53(74)44-30-78-79-56(3,4)47(66-48(69)38(58)28-45(67)68)54(75)63-41(25-32-14-6-5-7-15-32)50(71)62-43(27-36-29-59-39-19-11-10-18-37(36)39)52(73)60-40(20-12-13-23-57)49(70)61-42(51(72)64-44)26-33-21-22-34-16-8-9-17-35(34)24-33/h5-11,14-19,21-22,24,29,31,38,40-44,46-47,59H,12-13,20,23,25-28,30,57-58H2,1-4H3,(H,60,73)(H,61,70)(H,62,71)(H,63,75)(H,64,72)(H,65,74)(H,66,69)(H,67,68)(H,76,77)/t38-,40-,41-,42-,43-,44-,46-,47+/m0/s1

Standard InChI Key:  DQNZFFAOHDGWLA-ZOZPRDFXSA-N

Alternative Forms

  1. Parent:

    ALA3315140

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Associated Targets(Human)

UTS2R Tchem Urotensin II receptor (1388 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Uts2r Urotensin II receptor (648 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: 1123.37Molecular Weight (Monoisotopic): 1122.4667AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Carotenuto A, Auriemma L, Merlino F, Yousif AM, Marasco D, Limatola A, Campiglia P, Gomez-Monterrey I, Santicioli P, Meini S, Maggi CA, Novellino E, Grieco P..  (2014)  Lead optimization of P5U and urantide: discovery of novel potent ligands at the urotensin-II receptor.,  57  (14): [PMID:24992374] [10.1021/jm500218x]

Source