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(2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S)-44-((1H-indol-3-yl)methyl)-50-((S)-1-((S)-2-((S)-2-acetamido-4-(methylthio)butanamido)-5-guanidinopentanoyl)pyrrolidine-2-carboxamido)-5-(2-amino-2-oxoethyl)-35-(3-amino-3-oxopropyl)-8-benzyl-20,41,47-tri-sec-butyl-11,32-bis(2-carboxyethyl)-14-(carboxymethyl)-23,26-bis(3-guanidinopropyl)-29-isobutyl-2,38-dimethyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49-hexadecaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-hexadecaazatripentacontane-1,53-dioic acid

main product photo

ID: ALA2442250

PubChem CID: 73357186

Max Phase: Preclinical

Molecular Formula: C110H172N32O32S

Molecular Weight: 2486.84

Molecule Type: Protein

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O

Standard InChI:  InChI=1S/C110H172N32O32S/c1-13-55(6)86(103(169)123-53-81(146)127-77(51-85(153)154)100(166)132-69(35-39-83(149)150)93(159)136-74(48-61-25-17-16-18-26-61)99(165)137-76(50-80(112)145)97(163)125-59(10)107(173)174)139-95(161)66(30-22-43-120-109(115)116)129-90(156)65(29-21-42-119-108(113)114)130-98(164)73(47-54(4)5)135-92(158)68(34-38-82(147)148)131-91(157)67(33-37-79(111)144)128-89(155)58(9)124-104(170)87(56(7)14-2)141-101(167)75(49-62-52-122-64-28-20-19-27-63(62)64)138-105(171)88(57(8)15-3)140-96(162)70(36-40-84(151)152)133-102(168)78-32-24-45-142(78)106(172)72(31-23-44-121-110(117)118)134-94(160)71(41-46-175-12)126-60(11)143/h16-20,25-28,52,54-59,65-78,86-88,122H,13-15,21-24,29-51,53H2,1-12H3,(H2,111,144)(H2,112,145)(H,123,169)(H,124,170)(H,125,163)(H,126,143)(H,127,146)(H,128,155)(H,129,156)(H,130,164)(H,131,157)(H,132,166)(H,133,168)(H,134,160)(H,135,158)(H,136,159)(H,137,165)(H,138,171)(H,139,161)(H,140,162)(H,141,167)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,173,174)(H4,113,114,119)(H4,115,116,120)(H4,117,118,121)/t55-,56-,57-,58-,59-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,86-,87-,88-/m0/s1

Standard InChI Key:  UHNVXRHUUGKHIM-DFHVXLHVSA-N

Molfile:  

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M  END

Associated Targets(Human)

SU-DHL10 (113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SU-DHL-6 (338 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: ProteinTopical: 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: 2486.84Molecular Weight (Monoisotopic): 2485.2536AlogP: ┄#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. Richard DJ, Lena R, Bannister T, Blake N, Pierceall WE, Carlson NE, Keller CE, Koenig M, He Y, Minond D, Mishra J, Cameron M, Spicer T, Hodder P, Cardone MH..  (2013)  Hydroxyquinoline-derived compounds and analoguing of selective Mcl-1 inhibitors using a functional biomarker.,  21  (21): [PMID:23993674] [10.1016/j.bmc.2013.08.017]

Source

Source(1):

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