N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[5-[[5-[[5-[[2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methyl-butyl]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]amino]-6-oxo-hexyl]hexadecanamide

ID: ALA5198182

PubChem CID: 168287294

Max Phase: Preclinical

Molecular Formula: C85H141N19O15

Molecular Weight: 1669.18

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCCCCC(=O)NCCCCC(=O)NCCCCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI:  InChI=1S/C85H141N19O15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-36-71(106)90-44-27-23-34-66(102-84(119)70(51-60-40-42-62(105)43-41-60)104-80(115)64(86)52-61-53-95-65-33-22-21-32-63(61)65)81(116)93-47-30-26-38-73(108)91-45-28-24-37-72(107)92-46-29-25-39-74(109)96-54-75(110)100-67(35-31-48-94-85(88)89)82(117)99-59(7)79(114)98-58(6)78(113)97-55-76(111)101-69(50-57(4)5)83(118)103-68(77(87)112)49-56(2)3/h21-22,32-33,40-43,53,56-59,64,66-70,95,105H,8-20,23-31,34-39,44-52,54-55,86H2,1-7H3,(H2,87,112)(H,90,106)(H,91,108)(H,92,107)(H,93,116)(H,96,109)(H,97,113)(H,98,114)(H,99,117)(H,100,110)(H,101,111)(H,102,119)(H,103,118)(H,104,115)(H4,88,89,94)/t58-,59-,64-,66-,67-,68-,69-,70-/m0/s1

Standard InChI Key:  ZTOVKOJZHFDYFE-DFNXKAHBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5198182

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1669.18

Molecular Weight (Monoisotopic): 1668.0855

AlogP: ┄

#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):

• Scientific Literature