(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)-2-[[(2S)-6-amino-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]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]-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: ALA4215761

PubChem CID: 145973706

Max Phase: Preclinical

Molecular Formula: C99H174N22O23

Molecular Weight: 2040.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@]1(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](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O)C(C)C

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

Molfile:  

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114116  1  0
116115  2  0
114117  1  1
117118  1  0
118119  1  0
119120  1  0
120121  1  0
 71123  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
 71131  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:

   

   ALA4215761

   ---

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