(4S,7S,10S,13S)-13-((2S,3R)-1-((S)-1-((3S,6S,9S,12S,15S,18S,21R,33S)-12-((1H-indol-3-yl)methyl)-9-(4-aminobutyl)-18-(carboxymethyl)-33-((S)-1-((S)-1,4-diamino-1,4-dioxobutan-2-ylamino)-5-guanidino-1-oxopentan-2-ylcarbamoyl)-6,15-bis(3-guanidinopropyl)-3-isobutyl-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: ALA4213299

PubChem CID: 145966034

Max Phase: Preclinical

Molecular Formula: C104H171N35O23

Molecular Weight: 2279.73

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](CC(N)=O)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](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC1=O)[C@@H](C)O

Standard InChI:  InChI=1S/C104H171N35O23/c1-57(2)50-73(124-60(6)141)90(155)128-67(36-26-46-119-99(110)111)84(149)125-66(35-25-45-118-98(108)109)85(150)130-71(40-41-79(143)144)89(154)137-81(59(5)140)95(160)134-75(52-61-30-17-16-18-31-61)94(159)139-104(8)43-23-15-13-11-9-10-12-14-22-42-103(7,96(161)135-70(39-29-49-122-102(116)117)88(153)131-72(82(107)147)54-78(106)142)138-93(158)74(51-58(3)4)132-86(151)68(37-27-47-120-100(112)113)126-83(148)65(34-21-24-44-105)127-91(156)76(53-62-56-123-64-33-20-19-32-63(62)64)133-87(152)69(38-28-48-121-101(114)115)129-92(157)77(55-80(145)146)136-97(104)162/h10,12,16-20,30-33,56-59,65-77,81,123,140H,9,11,13-15,21-29,34-55,105H2,1-8H3,(H2,106,142)(H2,107,147)(H,124,141)(H,125,149)(H,126,148)(H,127,156)(H,128,155)(H,129,157)(H,130,150)(H,131,153)(H,132,151)(H,133,152)(H,134,160)(H,135,161)(H,136,162)(H,137,154)(H,138,158)(H,139,159)(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)/b12-10+/t59-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,81+,103+,104-/m1/s1

Standard InChI Key:  KGCKGYHXVGZEFM-BXYJBGIJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4213299

   ---

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: 2279.73

Molecular Weight (Monoisotopic): 2278.3287

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