(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(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-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-amino-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-amino-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-amino-4-oxo-butanoic acid

ID: ALA4284740

Chembl Id: CHEMBL4284740

PubChem CID: 145992820

Max Phase: Preclinical

Molecular Formula: C138H218N38O51S2

Molecular Weight: 3289.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C138H218N38O51S2/c1-59(2)33-78(120(209)158-80(35-61(5)6)119(208)155-77(110(142)199)44-102(189)190)156-112(201)67(16)149-131(220)93(52-177)173-138(227)109(69(18)183)176-130(219)92(48-106(197)198)168-136(225)107(65(13)14)174-135(224)97(56-181)171-124(213)84(39-71-25-23-22-24-26-71)151-101(188)51-145-113(202)85(40-72-49-143-57-146-72)162-132(221)95(54-179)172-134(223)96(55-180)169-123(212)83(38-64(11)12)157-115(204)76(30-32-229-21)154-137(226)108(68(17)182)175-116(205)74(27-28-98(139)185)153-118(207)79(34-60(3)4)160-126(215)87(42-99(140)186)163-128(217)90(46-104(193)194)167-122(211)82(37-63(9)10)161-127(216)88(43-100(141)187)164-133(222)94(53-178)170-129(218)91(47-105(195)196)165-114(203)75(29-31-228-20)152-111(200)66(15)148-117(206)89(45-103(191)192)166-121(210)81(36-62(7)8)159-125(214)86(150-70(19)184)41-73-50-144-58-147-73/h22-26,49-50,57-69,74-97,107-109,177-183H,27-48,51-56H2,1-21H3,(H2,139,185)(H2,140,186)(H2,141,187)(H2,142,199)(H,143,146)(H,144,147)(H,145,202)(H,148,206)(H,149,220)(H,150,184)(H,151,188)(H,152,200)(H,153,207)(H,154,226)(H,155,208)(H,156,201)(H,157,204)(H,158,209)(H,159,214)(H,160,215)(H,161,216)(H,162,221)(H,163,217)(H,164,222)(H,165,203)(H,166,210)(H,167,211)(H,168,225)(H,169,212)(H,170,218)(H,171,213)(H,172,223)(H,173,227)(H,174,224)(H,175,205)(H,176,219)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)/t66-,67-,68+,69+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,107-,108-,109-/m0/s1

Standard InChI Key:  KYIWVJBMTHWFCH-DBBLBUEYSA-N

Alternative Forms

1. Parent:

   

   ALA4284740

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3289.61

Molecular Weight (Monoisotopic): 3287.5075

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HBA (Lipinski): ┄

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CX Acidic pKa: ┄

CX Basic pKa: ┄

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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):

• Scientific Literature