(4S,7S,10S,13S)-13-((2S,3R)-1-((S)-1-((3S,6S,9S,12S,15S,18S,21R,33S)-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)-3-hydroxy-1-oxobutan-2-ylcarbamoyl)-7,10-bis(3-guanidinopropyl)-4-isobutyl-2,5,8,11-tetraoxo-3,6,9,12-tetraazahexadecan-16-oic acid

ID: ALA4208903

PubChem CID: 145965160

Max Phase: Preclinical

Molecular Formula: C106H176N34O22

Molecular Weight: 2278.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](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)[C@@H](C)O

Standard InChI:  InChI=1S/C106H176N34O22/c1-59(2)52-75(125-63(8)142)91(154)130-71(39-29-49-121-102(113)114)86(149)127-70(38-28-48-120-101(111)112)87(150)131-74(42-43-81(143)144)90(153)138-83(62(7)141)97(160)135-78(55-64-32-19-18-20-33-64)96(159)140-106(10)45-25-17-15-13-11-12-14-16-24-44-105(9,98(161)136-73(41-31-51-123-104(117)118)89(152)126-68(84(108)147)37-27-47-119-100(109)110)139-95(158)77(54-61(5)6)133-88(151)72(40-30-50-122-103(115)116)128-85(148)69(36-23-26-46-107)129-93(156)79(56-65-58-124-67-35-22-21-34-66(65)67)134-92(155)76(53-60(3)4)132-94(157)80(57-82(145)146)137-99(106)162/h12,14,18-22,32-35,58-62,68-80,83,124,141H,11,13,15-17,23-31,36-57,107H2,1-10H3,(H2,108,147)(H,125,142)(H,126,152)(H,127,149)(H,128,148)(H,129,156)(H,130,154)(H,131,150)(H,132,157)(H,133,151)(H,134,155)(H,135,160)(H,136,161)(H,137,162)(H,138,153)(H,139,158)(H,140,159)(H,143,144)(H,145,146)(H4,109,110,119)(H4,111,112,120)(H4,113,114,121)(H4,115,116,122)(H4,117,118,123)/b14-12+/t62-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,83+,105+,106-/m1/s1

Standard InChI Key:  ZLWOZYBZBGCTLB-RNCNXXFSSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4208903

   ---

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: 2278.79

Molecular Weight (Monoisotopic): 2277.3698

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