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(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]propanoyl]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

main product photo

ID: ALA4203911

PubChem CID: 145976295

Max Phase: Preclinical

Molecular Formula: C99H175N23O23

Molecular Weight: 2055.63

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

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

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4203911

    ---

Associated Targets(Human)

PRKAR2B Tchem cAMP-dependent protein kinase type II-beta regulatory subunit (13 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRKAR2A Tchem cAMP-dependent protein kinase type II-alpha regulatory subunit (246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRKAR1B Tbio cAMP-dependent protein kinase type I-beta regulatory subunit (13 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRKAR1A Tbio cAMP-dependent protein kinase type I-alpha regulatory subunit (18 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Biocomponents

Calculated Properties

Molecular Weight: 2055.63Molecular Weight (Monoisotopic): 2054.3231AlogP: ┄#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):

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