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(6R,9S,12S,15S,18S,21S,24R)-9-((1H-imidazol-5-yl)methyl)-21-((acetamidomethylthio)methyl)-6-((2S,3aS,7aS)-1-((2S,5S,8S,11S,14S,17S,20S)-8-((acetamidomethylthio)methyl)-20-amino-17-(4-aminobutyl)-5-tert-butyl-1-cyclohexyl-11,14-bis(cyclohexylmethyl)-21-(4-hydroxyphenyl)-4,7,10,13,16,19-hexaoxo-3,6,9,12,15,18-hexaazahenicosanecarbonyl)octahydro-1H-indole-2-carboxamido)-1,28-diamino-18-(cyclohexylmethyl)-12-(3-guanidinopropyl)-15-((R)-1-hydroxyethyl)-1-imino-7,10,13,16,19,22-hexaoxo-2,8,11,14,17,20,23-heptaazaoctacosane-24-carboxylic acid

main product photo

ID: ALA4276804

PubChem CID: 145985860

Max Phase: Preclinical

Molecular Formula: C106H177N27O20S2

Molecular Weight: 2213.89

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  CC(=O)NCSC[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N1[C@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CSCNC(C)=O)C(=O)N[C@H](CCCCN)C(=O)O)[C@@H](C)O)C[C@@H]2CCCC[C@@H]21)C(C)(C)C

Standard InChI:  InChI=1S/C106H177N27O20S2/c1-62(134)87(100(149)127-80(52-67-31-15-9-16-32-67)95(144)129-83(57-154-60-118-63(2)135)97(146)123-77(103(152)153)37-22-24-46-108)131-92(141)76(39-26-48-116-105(112)113)121-96(145)81(55-71-56-114-59-117-71)126-91(140)75(38-25-47-115-104(110)111)122-99(148)86-54-70-35-19-20-40-85(70)133(86)102(151)82(53-68-33-17-10-18-34-68)128-101(150)88(106(4,5)6)132-98(147)84(58-155-61-119-64(3)136)130-94(143)79(51-66-29-13-8-14-30-66)125-93(142)78(50-65-27-11-7-12-28-65)124-90(139)74(36-21-23-45-107)120-89(138)73(109)49-69-41-43-72(137)44-42-69/h41-44,56,59,62,65-68,70,73-88,134,137H,7-40,45-55,57-58,60-61,107-109H2,1-6H3,(H,114,117)(H,118,135)(H,119,136)(H,120,138)(H,121,145)(H,122,148)(H,123,146)(H,124,139)(H,125,142)(H,126,140)(H,127,149)(H,128,150)(H,129,144)(H,130,143)(H,131,141)(H,132,147)(H,152,153)(H4,110,111,115)(H4,112,113,116)/t62-,70+,73+,74+,75-,76+,77-,78+,79+,80+,81+,82+,83-,84-,85+,86+,87+,88-/m1/s1

Standard InChI Key:  IVURHGUBESYSJU-WUJKCVLSSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4276804

    ---

Associated Targets(Human)

EPHB2 Tchem Ephrin type-B receptor 2 (1899 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

Calculated Properties

Molecular Weight: 2213.89Molecular Weight (Monoisotopic): 2212.3105AlogP: ┄#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. Lodola A, Giorgio C, Incerti M, Zanotti I, Tognolini M..  (2017)  Targeting Eph/ephrin system in cancer therapy.,  142  [PMID:28780190] [10.1016/j.ejmech.2017.07.029]
2. Remsing Rix, L L LL and 11 more authors.  2009-03  Global target profile of the kinase inhibitor bosutinib in primary chronic myeloid leukemia cells.  [PMID:19039322]
3. Lafleur, Karine K, Huang, Danzhi D, Zhou, Ting T, Caflisch, Amedeo A and Nevado, Cristina C.  2009-10-22  Structure-based optimization of potent and selective inhibitors of the tyrosine kinase erythropoietin producing human hepatocellular carcinoma receptor B4 (EphB4).  [PMID:19788238]
4. Incerti, Matteo M and 13 more authors.  2013-04-11  Amino acid conjugates of lithocholic acid as antagonists of the EphA2 receptor.  [PMID:23489211]
5. Zhang, Chun-Hui CH and 17 more authors.  2015-05-14  Design, Synthesis, and Structure-Activity Relationship Studies of 3-(Phenylethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine Derivatives as a New Class of Src Inhibitors with Potent Activities in Models of Triple Negative Breast Cancer.  [PMID:25835317]
6. Lodola, Alessio A, Giorgio, Carmine C, Incerti, Matteo M, Zanotti, Ilaria I and Tognolini, Massimiliano M.  2017-12-15  Targeting Eph/ephrin system in cancer therapy.  [PMID:28780190]
7. Klaeger, Susan S and 47 more authors.  2017-12-01  The target landscape of clinical kinase drugs.  [PMID:29191878]
8. Wang, Zhen and 17 more authors.  2018-09-13  Design, Synthesis, and Biological Evaluation of 3-(Imidazo[1,2- a]pyrazin-3-ylethynyl)-4-isopropyl- N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)benzamide as a Dual Inhibitor of Discoidin Domain Receptors 1 and 2.  [PMID:30075624]

Source

Source(1):

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