(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[5-[[5-[[5-[[2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentyl]amino]-5-oxo-pentyl]amino]-5-oxo-pentyl]hexanamide

ID: ALA5194363

PubChem CID: 168287513

Max Phase: Preclinical

Molecular Formula: C63H100N18O13

Molecular Weight: 1317.61

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C63H100N18O13/c1-38(2)32-49(56(66)88)79-55(87)37-75-57(89)39(3)76-58(90)40(4)77-61(93)48(19-15-31-72-63(67)68)78-54(86)36-74-53(85)22-9-13-29-70-51(83)20-8-12-28-69-52(84)21-10-14-30-71-60(92)47(18-7-11-27-64)80-62(94)50(33-41-23-25-43(82)26-24-41)81-59(91)45(65)34-42-35-73-46-17-6-5-16-44(42)46/h5-6,16-17,23-26,35,38-40,45,47-50,73,82H,7-15,18-22,27-34,36-37,64-65H2,1-4H3,(H2,66,88)(H,69,84)(H,70,83)(H,71,92)(H,74,85)(H,75,89)(H,76,90)(H,77,93)(H,78,86)(H,79,87)(H,80,94)(H,81,91)(H4,67,68,72)/t39-,40-,45-,47-,48-,49-,50-/m0/s1

Standard InChI Key:  NDPYOUYRQGSPLE-KUVKOWMYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5194363

    ---

Associated Targets(Human)

NPBWR1 Tchem Neuropeptides B/W receptor type 1 (709 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: 1317.61Molecular Weight (Monoisotopic): 1316.7717AlogP: #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. Nguyen T, Decker AM, Snyder RW, Tonetti EC, Gamage TF, Zhang Y..  (2022)  Neuropeptide B/W receptor 1 peptidomimetic agonists: Structure-activity relationships and plasma stability.,  231  [PMID:35101647] [10.1016/j.ejmech.2022.114149]

Source