(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,2S)-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-2-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: ALA5208352

PubChem CID: 168296332

Max Phase: Preclinical

Molecular Formula: C69H111N19O14

Molecular Weight: 1430.77

Names and Identifiers

Canonical SMILES:  CC[C@H](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(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI:  InChI=1S/C69H111N19O14/c1-7-42(4)60(68(102)86-53(61(72)95)35-41(2)3)88-59(94)40-81-62(96)43(5)82-63(97)44(6)83-66(100)52(22-18-34-78-69(73)74)84-58(93)39-80-57(92)25-12-16-32-76-55(90)23-11-15-31-75-56(91)24-13-17-33-77-65(99)51(21-10-14-30-70)85-67(101)54(36-45-26-28-47(89)29-27-45)87-64(98)49(71)37-46-38-79-50-20-9-8-19-48(46)50/h8-9,19-20,26-29,38,41-44,49,51-54,60,79,89H,7,10-18,21-25,30-37,39-40,70-71H2,1-6H3,(H2,72,95)(H,75,91)(H,76,90)(H,77,99)(H,80,92)(H,81,96)(H,82,97)(H,83,100)(H,84,93)(H,85,101)(H,86,102)(H,87,98)(H,88,94)(H4,73,74,78)/t42-,43-,44-,49-,51-,52-,53-,54-,60-/m0/s1

Standard InChI Key:  ZBRXBMWNCSTOCJ-RBLRGALTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5208352

   ---

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: 1430.77

Molecular Weight (Monoisotopic): 1429.8558

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