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

main product photo

ID: ALA4276798

PubChem CID: 145985640

Max Phase: Preclinical

Molecular Formula: C163H271N53O45S

Molecular Weight: 3725.35

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(C)=O)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(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)C(C)C

Standard InChI:  InChI=1S/C163H271N53O45S/c1-78(2)63-109(131(174)231)205-139(239)95(35-23-27-56-164)196-157(257)117(71-124(173)224)212-160(260)129(83(11)12)216-161(261)130(84(13)14)215-148(248)98(38-26-30-59-167)195-144(244)103(43-50-121(170)221)201-145(245)104(44-51-122(171)222)200-142(242)101(41-48-119(168)219)191-132(232)85(15)188-151(251)114(68-91-73-179-76-184-91)209-140(240)96(36-24-28-57-165)193-143(243)102(42-49-120(169)220)199-137(237)99(39-31-60-181-162(175)176)197-152(252)112(66-81(7)8)207-158(258)118(75-217)213-135(235)88(18)189-159(259)128(82(9)10)214-149(249)107(47-54-127(229)230)202-138(238)100(40-32-61-182-163(177)178)198-154(254)113(67-90-72-183-94-34-22-21-33-93(90)94)208-153(253)111(65-80(5)6)206-134(234)87(17)186-136(236)105(45-52-125(225)226)203-156(256)116(70-123(172)223)211-146(246)106(46-53-126(227)228)204-155(255)115(69-92-74-180-77-185-92)210-141(241)97(37-25-29-58-166)194-147(247)108(55-62-262-20)192-133(233)86(16)187-150(250)110(64-79(3)4)190-89(19)218/h21-22,33-34,72-74,76-88,95-118,128-130,183,217H,23-32,35-71,75,164-167H2,1-20H3,(H2,168,219)(H2,169,220)(H2,170,221)(H2,171,222)(H2,172,223)(H2,173,224)(H2,174,231)(H,179,184)(H,180,185)(H,186,236)(H,187,250)(H,188,251)(H,189,259)(H,190,218)(H,191,232)(H,192,233)(H,193,243)(H,194,247)(H,195,244)(H,196,257)(H,197,252)(H,198,254)(H,199,237)(H,200,242)(H,201,245)(H,202,238)(H,203,256)(H,204,255)(H,205,239)(H,206,234)(H,207,258)(H,208,253)(H,209,240)(H,210,241)(H,211,246)(H,212,260)(H,213,235)(H,214,249)(H,215,248)(H,216,261)(H,225,226)(H,227,228)(H,229,230)(H4,175,176,181)(H4,177,178,182)/t85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,128-,129-,130-/m0/s1

Standard InChI Key:  RIZLFASPIANODV-SGFBUKSPSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4276798

    ---

Associated Targets(Human)

HSF1 Tchem Heat shock factor protein 1 (378 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DNA (187 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: 3725.35Molecular Weight (Monoisotopic): 3723.0267AlogP: ┄#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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