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(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methyl-pentanoyl]amino]-6-amino-hexanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-6-amino-hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-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-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: ALA4293586

PubChem CID: 145987458

Max Phase: Preclinical

Molecular Formula: C139H246N40O44S3

Molecular Weight: 3277.93

Molecule Type: Unknown

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(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC

Standard InChI:  InChI=1S/C139H246N40O44S3/c1-20-72(13)108(153-76(17)184)135(220)162-81(37-26-31-53-144)123(208)177-109(73(14)21-2)136(221)163-82(38-32-54-151-139(149)150)115(200)158-84(40-44-99(146)186)118(203)169-92(60-103(191)192)127(212)173-96(65-181)131(216)176-107(71(11)12)134(219)179-111(75(16)183)137(222)164-80(36-25-30-52-143)116(201)166-90(58-68(5)6)125(210)168-91(59-69(7)8)128(213)178-110(74(15)182)138(223)171-94(62-105(195)196)129(214)175-106(70(9)10)133(218)165-85(41-45-100(147)187)119(204)167-89(57-67(3)4)124(209)160-87(47-55-225-18)121(206)156-78(34-23-28-50-141)113(198)152-63-101(188)154-79(35-24-29-51-142)114(199)157-83(39-43-98(145)185)117(202)159-86(42-46-102(189)190)120(205)174-97(66-224)132(217)161-88(48-56-226-19)122(207)170-93(61-104(193)194)126(211)172-95(64-180)130(215)155-77(112(148)197)33-22-27-49-140/h67-75,77-97,106-111,180-183,224H,20-66,140-144H2,1-19H3,(H2,145,185)(H2,146,186)(H2,147,187)(H2,148,197)(H,152,198)(H,153,184)(H,154,188)(H,155,215)(H,156,206)(H,157,199)(H,158,200)(H,159,202)(H,160,209)(H,161,217)(H,162,220)(H,163,221)(H,164,222)(H,165,218)(H,166,201)(H,167,204)(H,168,210)(H,169,203)(H,170,207)(H,171,223)(H,172,211)(H,173,212)(H,174,205)(H,175,214)(H,176,216)(H,177,208)(H,178,213)(H,179,219)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H4,149,150,151)/t72-,73-,74+,75+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,106-,107-,108-,109-,110-,111-/m0/s1

Standard InChI Key:  VRPPRHCOLJDCQI-JNOUUPTPSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4293586

    ---

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: 3277.93Molecular Weight (Monoisotopic): 3275.7404AlogP: ┄#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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