(S)-4-amino-2-((S)-2-((S)-1-((2S,5S,8S,11S,14S)-5-benzyl-2-(3-guanidinopropyl)-14-(4-hydroxybenzyl)-8-isobutyl-11-(naphthalen-2-ylmethyl)-4,7,10,13,16,32,48-heptaoxo-19,22,25,28,35,38,41,44-octaoxa-3,6,9,12,15,31,47-heptaazatrihexacontane)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)-4-oxobutanoic acid

ID: ALA4080881

PubChem CID: 137647843

Max Phase: Preclinical

Molecular Formula: C96H151N17O22

Molecular Weight: 1895.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O

Standard InChI:  InChI=1S/C96H151N17O22/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-32-84(116)102-43-48-130-52-56-134-60-58-132-54-50-128-46-39-85(117)103-44-49-131-53-57-135-61-59-133-55-51-129-47-40-86(118)106-78(65-70-34-37-74(114)38-35-70)89(121)111-80(66-71-33-36-72-27-20-21-28-73(72)63-71)91(123)109-77(62-68(2)3)88(120)110-79(64-69-25-17-16-18-26-69)90(122)108-76(30-23-42-105-96(100)101)93(125)113-45-24-31-82(113)92(124)107-75(29-22-41-104-95(98)99)87(119)112-81(94(126)127)67-83(97)115/h16-18,20-21,25-28,33-38,63,68,75-82,114H,4-15,19,22-24,29-32,39-62,64-67H2,1-3H3,(H2,97,115)(H,102,116)(H,103,117)(H,106,118)(H,107,124)(H,108,122)(H,109,123)(H,110,120)(H,111,121)(H,112,119)(H,126,127)(H4,98,99,104)(H4,100,101,105)/t75-,76-,77-,78-,79-,80-,81-,82-/m0/s1

Standard InChI Key:  QNHSHUGRSXZXIY-PNLFABGASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4080881

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1895.36

Molecular Weight (Monoisotopic): 1894.1220

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. Nishizawa N, Kanematsu-Yamaki Y, Funata M, Nagai H, Shimizu A, Fujita H, Sakamoto J, Takekawa S, Asami T..  (2017)  A potent neuromedin U receptor 2-selective alkylated peptide.,  27  (20): [PMID:28935264] [10.1016/j.bmcl.2017.09.019]

Source

Source(1):

• Scientific Literature