(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-8-(4-aminobutyl)-5-isobutyl-2,11,20-trimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoic acid

ID: ALA4204708

PubChem CID: 145977829

Max Phase: Preclinical

Molecular Formula: C102H181N23O22

Molecular Weight: 2081.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C102H181N23O22/c1-62(2)56-77(120-90(133)74(40-26-33-47-105)115-88(131)72(38-24-31-45-103)113-82(126)61-147-55-54-146-53-52-145-51-50-108)91(134)109-67(11)84(127)114-73(39-25-32-46-104)89(132)122-81(60-71-36-22-21-23-37-71)94(137)121-80(59-65(7)8)95(138)123-83(66(9)10)97(140)110-70(14)87(130)124-101(15)43-29-19-17-18-20-30-44-102(16,100(144)112-69(13)86(129)119-79(58-64(5)6)93(136)117-76(98(141)142)42-28-35-49-107)125-96(139)75(41-27-34-48-106)116-92(135)78(57-63(3)4)118-85(128)68(12)111-99(101)143/h17-18,21-23,36-37,62-70,72-81,83H,19-20,24-35,38-61,103-108H2,1-16H3,(H,109,134)(H,110,140)(H,111,143)(H,112,144)(H,113,126)(H,114,127)(H,115,131)(H,116,135)(H,117,136)(H,118,128)(H,119,129)(H,120,133)(H,121,137)(H,122,132)(H,123,138)(H,124,130)(H,125,139)(H,141,142)/b18-17+/t67-,68-,69-,70-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,83-,101-,102-/m0/s1

Standard InChI Key:  UOLTZJGZVFBQEQ-YPLIBQFLSA-N

Molfile:  

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 95 96  1  0
 96 97  1  0
 97 98  1  0
 99100  1  0
100102  1  0
102101  2  0
103104  1  0
104107  1  0
107105  2  0
104106  1  1
108109  1  0
109111  1  0
111110  2  0
109112  1  6
112113  1  0
113114  1  0
113115  1  0
116117  1  0
117119  1  0
119118  2  0
117120  1  1
120121  1  0
121122  1  0
122123  1  0
123124  1  0
 74126  1  0
126127  1  0
127128  1  0
128129  1  0
100130  1  0
130131  1  0
131133  1  0
129132  2  0
132133  1  0
 74134  1  1
100135  1  1
  2136  1  0
136137  1  0
137138  1  0
138139  1  0
139140  1  0
140141  1  0
141142  1  0
142143  1  0
143144  1  0
136145  2  0
144146  1  0
146147  1  0
147  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4204708

   ---

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: 2081.71

Molecular Weight (Monoisotopic): 2080.3752

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. Bendzunas NG, Dörfler S, Autenrieth K, Bertinetti D, Machal EMF, Kennedy EJ, Herberg FW..  (2018)  Investigating PKA-RII specificity using analogs of the PKA:AKAP peptide inhibitor STAD-2.,  26  (6): [PMID:29449124] [10.1016/j.bmc.2018.02.001]

Source

Source(1):

• Scientific Literature