(S)-4-((2S,5S,8S,11S,14S,17S,20S,32R)-8-((1H-indol-3-yl)methyl)-32-((6S,9S,12S,15S,18S,21S)-6-acetamido-1-amino-21-benzyl-9,12,15,18-tetrakis(3-guanidinopropyl)-1-imino-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosanamido)-11-(4-aminobutyl)-2-(carboxymethyl)-5,14,17-triisobutyl-20,32-dimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotritriacont-24-enecarboxamido)-5-((S)-1,4-diamino-1,4-dioxobutan-2-ylamino)-5-oxopentanoic acid

ID: ALA4217707

PubChem CID: 145974506

Max Phase: Preclinical

Molecular Formula: C106H175N35O22

Molecular Weight: 2291.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O

Standard InChI:  InChI=1S/C106H175N35O22/c1-59(2)51-75-92(156)135-77(53-61(5)6)96(160)140-105(8,98(162)138-73(41-42-82(144)145)91(155)132-74(84(109)148)56-81(108)143)43-23-15-13-11-10-12-14-16-24-44-106(9,99(163)139-80(57-83(146)147)95(159)134-76(52-60(3)4)93(157)137-79(55-64-58-125-66-34-21-20-33-65(64)66)94(158)131-68(89(153)133-75)35-22-25-45-107)141-97(161)78(54-63-31-18-17-19-32-63)136-90(154)72(40-30-50-124-104(118)119)130-88(152)71(39-29-49-123-103(116)117)129-87(151)70(38-28-48-122-102(114)115)128-86(150)69(37-27-47-121-101(112)113)127-85(149)67(126-62(7)142)36-26-46-120-100(110)111/h11,13,17-21,31-34,58-61,67-80,125H,10,12,14-16,22-30,35-57,107H2,1-9H3,(H2,108,143)(H2,109,148)(H,126,142)(H,127,149)(H,128,150)(H,129,151)(H,130,152)(H,131,158)(H,132,155)(H,133,153)(H,134,159)(H,135,156)(H,136,154)(H,137,157)(H,138,162)(H,139,163)(H,140,160)(H,141,161)(H,144,145)(H,146,147)(H4,110,111,120)(H4,112,113,121)(H4,114,115,122)(H4,116,117,123)(H4,118,119,124)/b13-11+/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,105-,106+/m0/s1

Standard InChI Key:  SGPOQJXLTKXIBV-QSALJFRTSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4217707

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2291.79

Molecular Weight (Monoisotopic): 2290.3651

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. Quach K, LaRochelle J, Li XH, Rhoades E, Schepartz A..  (2018)  Unique arginine array improves cytosolic localization of hydrocarbon-stapled peptides.,  26  (6): [PMID:29150077] [10.1016/j.bmc.2017.11.008]

Source

Source(1):

• Scientific Literature