(S)-4-amino-2-((S)-2-((S)-1-((6S,9S,12S,15S,18S,24S,27S,30S)-1-amino-30-(3-amino-3-oxopropyl)-9-benzyl-24-(3-guanidinopropyl)-33-(4-hexadecylpiperazin-1-yl)-18-(4-hydroxybenzyl)-27-(hydroxymethyl)-1-imino-12-isobutyl-15-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29,32-nonaoxo-2,7,10,13,16,19,22,25,28,31-decaazatritriacontanecarbonyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)-4-oxobutanoic acid

ID: ALA4079565

PubChem CID: 137652197

Max Phase: Preclinical

Molecular Formula: C96H149N25O18

Molecular Weight: 1941.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=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/C96H149N25O18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-46-119-48-50-120(51-49-119)59-82(127)109-70(41-42-79(97)124)85(130)118-77(60-122)90(135)111-68(31-23-43-105-94(99)100)83(128)108-58-81(126)110-73(55-63-36-39-67(123)40-37-63)87(132)116-75(56-64-35-38-65-29-20-21-30-66(65)53-64)89(134)114-72(52-61(2)3)86(131)115-74(54-62-27-18-17-19-28-62)88(133)113-71(33-25-45-107-96(103)104)92(137)121-47-26-34-78(121)91(136)112-69(32-24-44-106-95(101)102)84(129)117-76(93(138)139)57-80(98)125/h17-21,27-30,35-40,53,61,68-78,122-123H,4-16,22-26,31-34,41-52,54-60H2,1-3H3,(H2,97,124)(H2,98,125)(H,108,128)(H,109,127)(H,110,126)(H,111,135)(H,112,136)(H,113,133)(H,114,134)(H,115,131)(H,116,132)(H,117,129)(H,118,130)(H,138,139)(H4,99,100,105)(H4,101,102,106)(H4,103,104,107)/t68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1

Standard InChI Key:  HWOFISOJQRERIN-DOTRGQFMSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4079565

   ---

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: 1941.41

Molecular Weight (Monoisotopic): 1940.1512

AlogP: ┄

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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