(S)-4-amino-2-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-1-amino-9-benzyl-24-(4-hexadecylpiperazin-1-yl)-18-(4-hydroxybenzyl)-1-imino-12-isobutyl-15-(naphthalen-2-ylmethyl)-8,11,14,17,20,23-hexaoxo-2,7,10,13,16,19,22-heptaazatetracosanecarbonyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)-4-oxobutanoic acid

ID: ALA4076016

PubChem CID: 137651400

Max Phase: Preclinical

Molecular Formula: C82H124N18O13

Molecular Weight: 1570.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCN1CCN(CC(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1

Standard InChI:  InChI=1S/C82H124N18O13/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-41-98-43-45-99(46-44-98)54-72(104)90-53-71(103)91-65(50-57-34-37-61(101)38-35-57)75(107)96-67(51-58-33-36-59-28-20-21-29-60(59)48-58)77(109)94-64(47-55(2)3)74(106)95-66(49-56-26-18-17-19-27-56)76(108)93-63(31-24-40-89-82(86)87)79(111)100-42-25-32-69(100)78(110)92-62(30-23-39-88-81(84)85)73(105)97-68(80(112)113)52-70(83)102/h17-21,26-29,33-38,48,55,62-69,101H,4-16,22-25,30-32,39-47,49-54H2,1-3H3,(H2,83,102)(H,90,104)(H,91,103)(H,92,110)(H,93,108)(H,94,109)(H,95,106)(H,96,107)(H,97,105)(H,112,113)(H4,84,85,88)(H4,86,87,89)/t62-,63-,64-,65-,66-,67-,68-,69-/m0/s1

Standard InChI Key:  ZPFUXSSYYGHHJE-HMPUUVGBSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4076016

   ---

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: 1570.01

Molecular Weight (Monoisotopic): 1568.9595

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