(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]-8-(4-aminobutyl)-2,5,11,20-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: ALA4202571

PubChem CID: 145977979

Max Phase: Preclinical

Molecular Formula: C99H175N23O23

Molecular Weight: 2055.63

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](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](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C99H175N23O23/c1-60(2)54-74(116-87(131)71(38-24-31-45-102)113-85(129)69(36-22-29-43-100)110-79(124)59-145-53-52-144-51-50-143-49-48-105)88(132)107-65(10)83(127)111-70(37-23-30-44-101)86(130)118-77(57-68-34-20-19-21-35-68)90(134)117-76(56-62(5)6)91(135)120-80(63(7)8)94(138)119-78(58-123)93(137)122-99(14)42-28-18-16-15-17-27-41-98(13,121-92(136)72(39-25-32-46-103)112-82(126)64(9)106-81(125)66(11)108-97(99)142)96(141)109-67(12)84(128)115-75(55-61(3)4)89(133)114-73(95(139)140)40-26-33-47-104/h15-16,19-21,34-35,60-67,69-78,80,123H,17-18,22-33,36-59,100-105H2,1-14H3,(H,106,125)(H,107,132)(H,108,142)(H,109,141)(H,110,124)(H,111,127)(H,112,126)(H,113,129)(H,114,133)(H,115,128)(H,116,131)(H,117,134)(H,118,130)(H,119,138)(H,120,135)(H,121,136)(H,122,137)(H,139,140)/b16-15+/t64-,65-,66-,67-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,98-,99-/m0/s1

Standard InChI Key:  LHYGHVJDQRMWNY-QQBWXSFDSA-N

Molfile:  

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110111  1  0
111112  1  0
111113  1  0
114115  1  0
115117  1  0
117116  2  0
115118  1  1
118119  1  0
119120  1  0
120121  1  0
121122  1  0
 75124  1  0
124125  1  0
125126  1  0
126127  1  0
 98128  1  0
128129  1  0
129131  1  0
127130  2  0
130131  1  0
 75132  1  1
 98133  1  1
  2134  1  0
134135  1  0
135136  1  0
136137  1  0
137138  1  0
138139  1  0
139140  1  0
140141  1  0
141142  1  0
134143  2  0
142144  1  0
144145  1  0
145  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4202571

   ---

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: 2055.63

Molecular Weight (Monoisotopic): 2054.3231

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