(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)-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: ALA4203735

PubChem CID: 145977035

Max Phase: Preclinical

Molecular Formula: C102H181N23O23

Molecular Weight: 2097.71

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](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](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/C102H181N23O23/c1-62(2)55-76(119-89(133)73(39-25-32-46-105)114-87(131)71(37-23-30-44-103)112-82(127)61-148-54-53-147-52-51-146-50-49-108)90(134)109-67(11)84(128)113-72(38-24-31-45-104)88(132)121-80(59-70-35-21-20-22-36-70)93(137)120-79(58-65(7)8)94(138)123-83(66(9)10)97(141)122-81(60-126)96(140)125-102(15)43-29-19-17-16-18-28-42-101(14,99(144)110-69(13)86(130)118-78(57-64(5)6)92(136)116-75(98(142)143)41-27-34-48-107)124-95(139)74(40-26-33-47-106)115-91(135)77(56-63(3)4)117-85(129)68(12)111-100(102)145/h16-17,20-22,35-36,62-69,71-81,83,126H,18-19,23-34,37-61,103-108H2,1-15H3,(H,109,134)(H,110,144)(H,111,145)(H,112,127)(H,113,128)(H,114,131)(H,115,135)(H,116,136)(H,117,129)(H,118,130)(H,119,133)(H,120,137)(H,121,132)(H,122,141)(H,123,138)(H,124,139)(H,125,140)(H,142,143)/b17-16+/t67-,68-,69-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,83-,101-,102-/m0/s1

Standard InChI Key:  GBHFTEDNQYKTQA-LLUHBCIQSA-N

Molfile:  

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 88 89  1  0
 88 90  1  0
 91 92  1  0
 92 94  1  0
 94 93  2  0
 92 95  1  1
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
100101  1  0
101103  1  0
103102  2  0
104105  1  0
105108  1  0
108106  2  0
105107  1  1
109110  1  0
110112  1  0
112111  2  0
110113  1  6
113114  1  0
114115  1  0
114116  1  0
117118  1  0
118120  1  0
120119  2  0
118121  1  1
121122  1  0
122123  1  0
123124  1  0
124125  1  0
 75127  1  0
127128  1  0
128129  1  0
129130  1  0
101131  1  0
131132  1  0
132134  1  0
130133  2  0
133134  1  0
 75135  1  1
101136  1  1
  2137  1  0
137138  1  0
138139  1  0
139140  1  0
140141  1  0
141142  1  0
142143  1  0
143144  1  0
144145  1  0
137146  2  0
145147  1  0
147148  1  0
148  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4203735

   ---

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: 2097.71

Molecular Weight (Monoisotopic): 2096.3701

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