(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]-3-hydroxy-propanoyl]amino]-5-isobutyl-2,8,11,20-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoic acid

ID: ALA4207455

PubChem CID: 145976434

Max Phase: Preclinical

Molecular Formula: C99H174N22O23

Molecular Weight: 2040.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@](C)(NC(=O)[C@H](CO)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)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](C)NC1=O

Standard InChI:  InChI=1S/C99H174N22O23/c1-59(2)52-73-88(131)106-67(14)84(127)120-98(15,96(140)107-66(13)83(126)114-75(54-61(5)6)90(133)112-72(95(138)139)39-27-33-45-103)40-28-19-17-18-20-29-41-99(16,97(141)108-65(12)82(125)113-73)121-93(136)78(57-122)118-94(137)80(63(9)10)119-92(135)76(55-62(7)8)116-91(134)77(56-68-34-22-21-23-35-68)117-86(129)70(37-25-31-43-101)110-81(124)64(11)105-89(132)74(53-60(3)4)115-87(130)71(38-26-32-44-102)111-85(128)69(36-24-30-42-100)109-79(123)58-144-51-50-143-49-48-142-47-46-104/h17-18,21-23,34-35,59-67,69-78,80,122H,19-20,24-33,36-58,100-104H2,1-16H3,(H,105,132)(H,106,131)(H,107,140)(H,108,141)(H,109,123)(H,110,124)(H,111,128)(H,112,133)(H,113,125)(H,114,126)(H,115,130)(H,116,134)(H,117,129)(H,118,137)(H,119,135)(H,120,127)(H,121,136)(H,138,139)/b18-17+/t64-,65-,66-,67-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,98-,99-/m0/s1

Standard InChI Key:  JSPNVOZVAQFSHM-ZFUKXJEBSA-N

Molfile:  

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114117  1  1
117118  1  0
118119  1  0
119120  1  0
120121  1  0
 75123  1  0
123124  1  0
124125  1  0
125126  1  0
 97127  1  0
127128  1  0
128130  1  0
126129  2  0
129130  1  0
 75131  1  1
 97132  1  1
  2133  1  0
133134  1  0
134135  1  0
135136  1  0
136137  1  0
137138  1  0
138139  1  0
139140  1  0
140141  1  0
133142  2  0
141143  1  0
143144  1  0
144  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4207455

   ---

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: 2040.61

Molecular Weight (Monoisotopic): 2039.3122

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