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(4S)-5-[[(1S)-2-[[(1S,2S)-1-[[(1S)-5-amino-1-[[(1S,2S)-1-[[(1S)-4-amino-1-[[(1S,2S)-1-[[(1S,2S)-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]pentyl]carbamoyl]-2-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-[[(2S,3S)-2-[[(2S,5S,8S,11S,19S)-19-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-5-guanidino-2-[[2-(2-naphthyloxy)acetyl]amino]pentanoyl]amino]-5-oxo-pentanoyl]amino]-4-oxo-butanoyl]amino]-2-(3-guanidinopropyl)-8-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carbonyl]amino]-3-methyl-pentanoyl]amino]-5-oxo-pentanoic acid

main product photo

ID: ALA4537102

PubChem CID: 155548435

Max Phase: Preclinical

Molecular Formula: C139H221N39O33

Molecular Weight: 2966.54

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(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC

Standard InChI:  InChI=1S/C139H221N39O33/c1-15-74(10)110(133(207)164-94(50-53-105(143)183)124(198)175-114(78(14)19-5)136(210)178-113(77(13)18-4)135(209)173-103(70-180)130(204)161-88(37-24-27-55-140)119(193)167-97(62-73(8)9)125(199)160-91(41-31-59-154-138(148)149)118(192)166-96(115(145)189)61-72(6)7)174-123(197)90(38-25-28-56-141)163-132(206)111(75(11)16-2)176-128(202)99(65-82-68-156-86-36-23-22-35-85(82)86)169-122(196)95(51-54-109(187)188)165-134(208)112(76(12)17-3)177-129(203)101-67-107(185)152-57-29-26-39-89(117(191)158-92(42-32-60-155-139(150)151)120(194)168-98(63-79-43-46-83(181)47-44-79)126(200)172-102(69-179)131(205)171-101)159-127(201)100(66-106(144)184)170-121(195)93(49-52-104(142)182)162-116(190)87(40-30-58-153-137(146)147)157-108(186)71-211-84-48-45-80-33-20-21-34-81(80)64-84/h20-23,33-36,43-48,64,68,72-78,87-103,110-114,156,179-181H,15-19,24-32,37-42,49-63,65-67,69-71,140-141H2,1-14H3,(H2,142,182)(H2,143,183)(H2,144,184)(H2,145,189)(H,152,185)(H,157,186)(H,158,191)(H,159,201)(H,160,199)(H,161,204)(H,162,190)(H,163,206)(H,164,207)(H,165,208)(H,166,192)(H,167,193)(H,168,194)(H,169,196)(H,170,195)(H,171,205)(H,172,200)(H,173,209)(H,174,197)(H,175,198)(H,176,202)(H,177,203)(H,178,210)(H,187,188)(H4,146,147,153)(H4,148,149,154)(H4,150,151,155)/t74-,75-,76-,77-,78-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,110-,111-,112-,113-,114-/m0/s1

Standard InChI Key:  GZYYNBMHKYFOLL-LVTWRUABSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4537102

    ---

Associated Targets(Human)

MSTN Tclin Growth/differentiation factor 8 (196 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: 2966.54Molecular Weight (Monoisotopic): 2964.6814AlogP: ┄#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. Rentier C, Takayama K, Saitoh M, Nakamura A, Ikeyama H, Taguchi A, Taniguchi A, Hayashi Y..  (2019)  Design and synthesis of potent myostatin inhibitory cyclic peptides.,  27  (7): [PMID:30777663] [10.1016/j.bmc.2019.02.019]

Source

Source(1):

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