(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-[[(1S)-1-[[(1S)-2-[[2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]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]hexanamide

ID: ALA5206425

PubChem CID: 168297636

Max Phase: Preclinical

Molecular Formula: C80H130N22O18

Molecular Weight: 1688.06

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)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/C80H130N22O18/c1-46(2)36-59(70(83)111)97-68(109)44-93-75(116)63(45-103)102-78(119)61(38-48(5)6)101-77(118)60(37-47(3)4)98-69(110)43-92-71(112)49(7)94-72(113)50(8)95-76(117)58(23-19-35-89-80(84)85)96-67(108)42-91-66(107)26-13-17-33-87-64(105)24-12-16-32-86-65(106)25-14-18-34-88-74(115)57(22-11-15-31-81)99-79(120)62(39-51-27-29-53(104)30-28-51)100-73(114)55(82)40-52-41-90-56-21-10-9-20-54(52)56/h9-10,20-21,27-30,41,46-50,55,57-63,90,103-104H,11-19,22-26,31-40,42-45,81-82H2,1-8H3,(H2,83,111)(H,86,106)(H,87,105)(H,88,115)(H,91,107)(H,92,112)(H,93,116)(H,94,113)(H,95,117)(H,96,108)(H,97,109)(H,98,110)(H,99,120)(H,100,114)(H,101,118)(H,102,119)(H4,84,85,89)/t49-,50-,55-,57-,58-,59-,60-,61-,62-,63-/m0/s1

Standard InChI Key:  CFTCPJRBKNSDMB-NXINGILCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5206425

   ---

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: 1688.06

Molecular Weight (Monoisotopic): 1686.9933

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