(6S,9S,12S,15S)-15-((S)-1-((S)-1-((3S,6S,9S,12S,15S,18S,21R,33S,E)-12-((1H-indol-3-yl)methyl)-33-((S)-1-((S)-1-amino-5-guanidino-1-oxopentan-2-ylamino)-5-guanidino-1-oxopentan-2-ylcarbamoyl)-9-(4-aminobutyl)-18-(carboxymethyl)-6-(3-guanidinopropyl)-3,15-diisobutyl-21,33-dimethyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotritriacont-28-en-21-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylcarbamoyl)-6-acetamido-1-amino-12-(3-amino-3-oxopropyl)-9-(hydroxymethyl)-1-imino-7,10,13-trioxo-2,8,11,14-tetraazaoctadecan-18-oic acid

ID: ALA4205990

PubChem CID: 145975889

Max Phase: Preclinical

Molecular Formula: C104H171N35O23

Molecular Weight: 2279.73

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)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](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)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/C104H171N35O23/c1-58(2)51-73-90(155)134-76(54-62-56-123-64-32-19-18-31-63(62)64)91(156)128-67(33-20-23-45-105)84(149)126-68(36-26-48-120-100(112)113)85(150)132-74(52-59(3)4)94(159)138-103(6,96(161)136-70(38-28-50-122-102(116)117)87(152)125-65(82(107)147)34-24-46-118-98(108)109)43-21-13-11-9-8-10-12-14-22-44-104(7,97(162)137-77(55-81(145)146)92(157)131-73)139-95(160)75(53-61-29-16-15-17-30-61)133-86(151)69(37-27-49-121-101(114)115)127-89(154)72(40-42-80(143)144)129-88(153)71(39-41-79(106)142)130-93(158)78(57-140)135-83(148)66(124-60(5)141)35-25-47-119-99(110)111/h9,11,15-19,29-32,56,58-59,65-78,123,140H,8,10,12-14,20-28,33-55,57,105H2,1-7H3,(H2,106,142)(H2,107,147)(H,124,141)(H,125,152)(H,126,149)(H,127,154)(H,128,156)(H,129,153)(H,130,158)(H,131,157)(H,132,150)(H,133,151)(H,134,155)(H,135,148)(H,136,161)(H,137,162)(H,138,159)(H,139,160)(H,143,144)(H,145,146)(H4,108,109,118)(H4,110,111,119)(H4,112,113,120)(H4,114,115,121)(H4,116,117,122)/b11-9+/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,103-,104+/m0/s1

Standard InChI Key:  SSUFLLFVYNGDLN-WYSRECJFSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4205990

    ---

Associated Targets(Human)

SJSA-1 (970 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 2279.73Molecular Weight (Monoisotopic): 2278.3287AlogP: #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