(S)-2-((2S,5S,8S,11S,14S,17S,20S,32R)-8-((1H-indol-3-yl)methyl)-2-(2-amino-2-oxoethyl)-11-(4-aminobutyl)-5,14,17-triisobutyl-20,32-dimethyl-3,6,9,12,15,18,33-heptaoxo-32-((2S,5S,8S,11S,14S,17S)-8,11,17-tris(3-amino-3-oxopropyl)-2-benzyl-5-((R)-1-hydroxyethyl)-14-(hydroxymethyl)-4,7,10,13,16,19-hexaoxo-3,6,9,12,15,18-hexaazaicosanamido)-1,4,7,10,13,16,19-heptaazacyclotritriacont-24-enecarboxamido)-N1-((S)-1,4-diamino-1,4-dioxobutan-2-yl)pentanediamide

ID: ALA4211203

PubChem CID: 145964568

Max Phase: Preclinical

Molecular Formula: C98H153N25O25

Molecular Weight: 2081.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=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](CCC(N)=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(N)=O)NC1=O)[C@@H](C)O

Standard InChI:  InChI=1S/C98H153N25O25/c1-52(2)43-67-87(139)115-69(45-54(5)6)92(144)122-97(9,95(147)119-65(35-39-77(103)130)85(137)112-66(81(106)133)48-78(104)131)40-24-16-14-12-11-13-15-17-25-41-98(10,96(148)120-72(49-79(105)132)90(142)114-68(44-53(3)4)88(140)116-71(47-58-50-107-60-30-22-21-29-59(58)60)89(141)109-61(82(134)113-67)31-23-26-42-99)123-93(145)70(46-57-27-19-18-20-28-57)117-94(146)80(55(7)125)121-86(138)64(34-38-76(102)129)110-84(136)63(33-37-75(101)128)111-91(143)73(51-124)118-83(135)62(108-56(8)126)32-36-74(100)127/h12,14,18-22,27-30,50,52-55,61-73,80,107,124-125H,11,13,15-17,23-26,31-49,51,99H2,1-10H3,(H2,100,127)(H2,101,128)(H2,102,129)(H2,103,130)(H2,104,131)(H2,105,132)(H2,106,133)(H,108,126)(H,109,141)(H,110,136)(H,111,143)(H,112,137)(H,113,134)(H,114,142)(H,115,139)(H,116,140)(H,117,146)(H,118,135)(H,119,147)(H,120,148)(H,121,138)(H,122,144)(H,123,145)/b14-12+/t55-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,80+,97+,98-/m1/s1

Standard InChI Key:  KBTBGRPPAILJJF-XGGYSSBQSA-N

Molfile:  

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100101  2  0
101103  1  0
102100  1  0
104102  1  0
103104  2  0
104105  1  0
105106  2  0
106107  1  0
107108  2  0
108103  1  0
109110  1  0
110112  1  0
112111  2  0
110113  1  1
113114  1  0
115116  1  0
116118  1  0
118117  2  0
116119  1  6
119120  1  0
120121  1  0
120122  1  0
123124  1  0
124125  1  1
125126  1  0
126127  1  0
126128  1  0
124  5  1  0
 77129  1  0
129130  1  0
130131  1  0
131132  1  0
132133  1  0
133134  1  0
 77135  1  1
134136  1  0
136137  2  0
145138  1  6
114139  1  0
139140  1  0
140141  1  0
137142  1  0
142143  1  0
143144  1  0
144145  1  0
 93146  1  0
 33147  2  0
 33148  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4211203

   ---

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: 2081.45

Molecular Weight (Monoisotopic): 2080.1469

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