(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]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: ALA4204281

PubChem CID: 145975816

Max Phase: Preclinical

Molecular Formula: C96H177N23O23

Molecular Weight: 2021.61

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](C)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/C96H177N23O23/c1-57(2)51-71(115-84(128)68(35-23-30-42-99)109-83(127)66(33-21-28-40-97)107-76(121)56-142-50-49-141-48-47-140-46-45-102)85(129)104-62(11)78(122)108-67(34-22-29-41-98)82(126)103-63(12)79(123)114-74(54-60(7)8)88(132)117-77(61(9)10)91(135)116-75(55-120)90(134)119-96(16)39-27-20-18-17-19-26-38-95(15,93(138)105-65(14)81(125)113-73(53-59(5)6)87(131)111-70(92(136)137)37-25-32-44-101)118-89(133)69(36-24-31-43-100)110-86(130)72(52-58(3)4)112-80(124)64(13)106-94(96)139/h17-18,57-75,77,120H,19-56,97-102H2,1-16H3,(H,103,126)(H,104,129)(H,105,138)(H,106,139)(H,107,121)(H,108,122)(H,109,127)(H,110,130)(H,111,131)(H,112,124)(H,113,125)(H,114,123)(H,115,128)(H,116,135)(H,117,132)(H,118,133)(H,119,134)(H,136,137)/b18-17+/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,77-,95-,96-/m0/s1

Standard InChI Key:  HVPNFTRGBIFUKY-GJBVVGORSA-N

Molfile:  

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131132  1  0
132133  1  0
133134  1  0
134135  1  0
135136  1  0
136137  1  0
137138  1  0
138139  1  0
131140  2  0
139141  1  0
141142  1  0
142  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4204281

   ---

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: 2021.61

Molecular Weight (Monoisotopic): 2020.3388

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