(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]propanoyl]amino]-3-hydroxy-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: ALA4209571

PubChem CID: 145967079

Max Phase: Preclinical

Molecular Formula: C100H177N23O23

Molecular Weight: 2069.65

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](CO)NC(=O)[C@H](C)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(=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/C100H177N23O23/c1-61(2)54-75(118-88(132)72(38-24-31-45-103)113-86(130)70(36-22-29-43-101)111-81(125)60-146-53-52-145-51-50-144-49-48-106)89(133)107-65(9)82(126)112-71(37-23-30-44-102)87(131)120-79(58-69-34-20-19-21-35-69)93(137)119-76(55-62(3)4)90(134)108-66(10)83(127)121-80(59-124)95(139)123-100(14)42-28-18-16-15-17-27-41-99(13,97(142)109-68(12)85(129)117-78(57-64(7)8)92(136)115-74(96(140)141)40-26-33-47-105)122-94(138)73(39-25-32-46-104)114-91(135)77(56-63(5)6)116-84(128)67(11)110-98(100)143/h15-16,19-21,34-35,61-68,70-80,124H,17-18,22-33,36-60,101-106H2,1-14H3,(H,107,133)(H,108,134)(H,109,142)(H,110,143)(H,111,125)(H,112,126)(H,113,130)(H,114,135)(H,115,136)(H,116,128)(H,117,129)(H,118,132)(H,119,137)(H,120,131)(H,121,127)(H,122,138)(H,123,139)(H,140,141)/b16-15+/t65-,66-,67-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,99-,100-/m0/s1

Standard InChI Key:  WGOGCSWOUZRBNP-RBTPAMNXSA-N

Molfile:  

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103106  1  0
106104  2  0
103105  1  1
107108  1  0
108110  1  0
110109  2  0
108111  1  6
111112  1  0
112113  1  0
112114  1  0
115116  1  0
116118  1  0
118117  2  0
116119  1  1
119120  1  0
120121  1  0
121122  1  0
122123  1  0
 73125  1  0
125126  1  0
126127  1  0
127128  1  0
 99129  1  0
129130  1  0
130132  1  0
128131  2  0
131132  1  0
 73133  1  1
 99134  1  1
  2135  1  0
135136  1  0
136137  1  0
137138  1  0
138139  1  0
139140  1  0
140141  1  0
141142  1  0
142143  1  0
135144  2  0
143145  1  0
145146  1  0
146  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4209571

   ---

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: 2069.65

Molecular Weight (Monoisotopic): 2068.3388

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