(3S,6S,9S,12R)-17-amino-1-((S)-1-((S)-2-((S)-2-amino-5-guanidinopentanamido)-5-guanidinopentanoyl)pyrrolidin-2-yl)-6-sec-butyl-3-(4-hydroxybenzyl)-9-isobutyl-1,4,7,10-tetraoxo-14,15-dithia-2,5,8,11-tetraazaheptadecane-12-carboxylic acid

ID: ALA5175252

Chembl Id: CHEMBL5175252

PubChem CID: 168274909

Max Phase: Preclinical

Molecular Formula: C43H74N14O9S2

Molecular Weight: 995.29

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSSCCN)C(=O)O

Standard InChI:  InChI=1S/C43H74N14O9S2/c1-5-25(4)34(39(63)54-30(21-24(2)3)36(60)55-32(41(65)66)23-68-67-20-16-44)56-37(61)31(22-26-12-14-27(58)15-13-26)53-38(62)33-11-8-19-57(33)40(64)29(10-7-18-51-43(48)49)52-35(59)28(45)9-6-17-50-42(46)47/h12-15,24-25,28-34,58H,5-11,16-23,44-45H2,1-4H3,(H,52,59)(H,53,62)(H,54,63)(H,55,60)(H,56,61)(H,65,66)(H4,46,47,50)(H4,48,49,51)/t25-,28-,29-,30-,31-,32-,33-,34-/m0/s1

Standard InChI Key:  NNUWMQVRIRHDOH-JDQHVGNYSA-N

Alternative Forms

  1. Parent:

    ALA5175252

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Associated Targets(Human)

NTSR1 Tchem Neurotensin receptor 1 (1525 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NTSR2 Tchem Neurotensin receptor 2 (296 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 995.29Molecular Weight (Monoisotopic): 994.5205AlogP: -1.28#Rotatable Bonds: 31
Polar Surface Area: 399.18Molecular Species: ZWITTERIONHBA: 14HBD: 15
#RO5 Violations: 3HBA (Lipinski): 23HBD (Lipinski): 19#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.59CX Basic pKa: 11.62CX LogP: -5.74CX LogD: -8.60
Aromatic Rings: 1Heavy Atoms: 68QED Weighted: 0.02Np Likeness Score: 0.18

References

1. Einsiedel J, Schmidt MF, Hübner H, Gmeiner P..  (2022)  Development of disulfide-functionalized peptides covalently binding G protein-coupled receptors.,  61  [PMID:35334449] [10.1016/j.bmc.2022.116720]

Source