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

main product photo

ID: ALA5200724

PubChem CID: 168291346

Max Phase: Preclinical

Molecular Formula: C66H103N17O17

Molecular Weight: 1406.65

Associated Items:

Bioactivity Summary Target Summary Assay Summary
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](C)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(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O

Standard InChI:  InChI=1S/C66H103N17O17/c1-38(2)30-49(64(98)83-52(37-85)66(100)82-51(36-84)58(69)92)79-57(91)35-75-59(93)39(3)77-61(95)41(5)78-60(94)40(4)76-56(90)34-74-55(89)21-10-14-28-71-53(87)19-9-13-27-70-54(88)20-11-15-29-72-63(97)48(18-8-12-26-67)80-65(99)50(31-42-22-24-44(86)25-23-42)81-62(96)46(68)32-43-33-73-47-17-7-6-16-45(43)47/h6-7,16-17,22-25,33,38-41,46,48-52,73,84-86H,8-15,18-21,26-32,34-37,67-68H2,1-5H3,(H2,69,92)(H,70,88)(H,71,87)(H,72,97)(H,74,89)(H,75,93)(H,76,90)(H,77,95)(H,78,94)(H,79,91)(H,80,99)(H,81,96)(H,82,100)(H,83,98)/t39-,40-,41-,46-,48-,49-,50-,51-,52-/m0/s1

Standard InChI Key:  BNWNTHFIJFLRTN-NVXZHWOTSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5200724

    ---

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: 1406.65Molecular Weight (Monoisotopic): 1405.7718AlogP: ┄#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

Source(1):

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