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(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-3-methyl-butanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-6-amino-hexanoyl]amino]acetyl]amino]-6-amino-hexanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-5-[[(1R)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-4-hydroxy-4-oxo-butyl]carbamoyl]-4-guanidino-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]carbamoyl]-3-oxo-propyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-hydroxy-3-oxo-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid

main product photo

ID: ALA4280406

PubChem CID: 145981470

Max Phase: Preclinical

Molecular Formula: C154H254N44O47S4

Molecular Weight: 3602.25

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)C(C)C

Standard InChI:  InChI=1S/C154H254N44O47S4/c1-75(2)60-102(142(234)171-81(13)126(218)174-99(49-57-247-16)138(230)176-90(34-23-27-54-157)133(225)192-107(65-85-70-165-74-169-85)147(239)183-96(40-46-118(207)208)136(228)193-108(66-115(161)203)148(240)182-95(39-45-117(205)206)129(221)170-82(14)127(219)187-103(61-76(3)4)144(236)191-106(64-84-69-167-87-31-20-19-30-86(84)87)146(238)177-92(36-29-56-166-154(163)164)131(223)181-98(42-48-120(211)212)141(233)197-123(79(9)10)125(162)217)190-145(237)105(63-78(7)8)188-132(224)91(35-24-28-55-158)178-151(243)111(72-199)195-149(241)110(68-122(215)216)194-140(232)101(51-59-249-18)185-152(244)112(73-246)196-137(229)97(41-47-119(209)210)180-134(226)93(37-43-113(159)201)179-130(222)89(33-22-26-53-156)173-116(204)71-168-128(220)88(32-21-25-52-155)175-139(231)100(50-58-248-17)184-143(235)104(62-77(5)6)189-135(227)94(38-44-114(160)202)186-153(245)124(80(11)12)198-150(242)109(67-121(213)214)172-83(15)200/h19-20,30-31,69-70,74-82,88-112,123-124,167,199,246H,21-29,32-68,71-73,155-158H2,1-18H3,(H2,159,201)(H2,160,202)(H2,161,203)(H2,162,217)(H,165,169)(H,168,220)(H,170,221)(H,171,234)(H,172,200)(H,173,204)(H,174,218)(H,175,231)(H,176,230)(H,177,238)(H,178,243)(H,179,222)(H,180,226)(H,181,223)(H,182,240)(H,183,239)(H,184,235)(H,185,244)(H,186,245)(H,187,219)(H,188,224)(H,189,227)(H,190,237)(H,191,236)(H,192,225)(H,193,228)(H,194,232)(H,195,241)(H,196,229)(H,197,233)(H,198,242)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H4,163,164,166)/t81-,82-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,123-,124-/m0/s1

Standard InChI Key:  NIZVFVDAWCFHAA-LRMPVANSSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4280406

    ---

Associated Targets(Human)

HSF1 Tchem Heat shock factor protein 1 (378 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: 3602.25Molecular Weight (Monoisotopic): 3599.7721AlogP: ┄#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. Ran X, Burchfiel ET, Dong B, Rettko NJ, Dunyak BM, Shao H, Thiele DJ, Gestwicki JE..  (2018)  Rational design and screening of peptide-based inhibitors of heat shock factor 1 (HSF1).,  26  (19): [PMID:29661622] [10.1016/j.bmc.2018.04.018]

Source

Source(1):

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