(2S)-6-amino-N-[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]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoyl]amino]propanoyl]amino]hexanamide

ID: ALA5187335

PubChem CID: 168283513

Max Phase: Preclinical

Molecular Formula: C80H120N20O15

Molecular Weight: 1601.96

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](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](Cc1c[nH]c2ccccc12)NC(=O)CCc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C80H120N20O15/c1-48(2)40-62(72(82)108)99-77(113)63(41-49(3)4)97-71(107)47-92-73(109)50(5)93-74(110)51(6)94-76(112)61(25-19-39-88-80(83)84)95-70(106)46-91-68(104)28-13-17-37-86-66(102)26-12-16-36-85-67(103)27-14-18-38-87-75(111)60(24-11-15-35-81)98-78(114)64(42-52-29-32-55(101)33-30-52)100-79(115)65(43-54-45-90-59-23-10-8-21-57(54)59)96-69(105)34-31-53-44-89-58-22-9-7-20-56(53)58/h7-10,20-23,29-30,32-33,44-45,48-51,60-65,89-90,101H,11-19,24-28,31,34-43,46-47,81H2,1-6H3,(H2,82,108)(H,85,103)(H,86,102)(H,87,111)(H,91,104)(H,92,109)(H,93,110)(H,94,112)(H,95,106)(H,96,105)(H,97,107)(H,98,114)(H,99,113)(H,100,115)(H4,83,84,88)/t50-,51-,60-,61-,62-,63-,64-,65-/m0/s1

Standard InChI Key:  VAJXCOOOHQEYIJ-DWUWLRCLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5187335

   ---

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: 1601.96

Molecular Weight (Monoisotopic): 1600.9242

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