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(2S)-N-[(1S)-3-amino-1-[[(1S,2R)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S,2S)-1-[[(4R,7S,10S,13R)-4-[[(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]-10-(1H-indol-3-ylmethyl)-7-[(1S)-1-methylpropyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]carbamoyl]-2-methyl-butyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-oxo-propyl]-2-[[(2S)-5-guanidino-2-[[2-(2-naphthyloxy)acetyl]amino]pentanoyl]amino]pentanediamide

main product photo

ID: ALA4547316

PubChem CID: 155553589

Max Phase: Preclinical

Molecular Formula: C134H214N40O31S2

Molecular Weight: 2945.57

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](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[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)COc1ccc2ccccc2c1)[C@@H](C)O)C(=O)N[C@H]1CSSC[C@@H](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)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C134H214N40O31S2/c1-16-69(10)103(125(199)159-89(47-49-100(137)180)116(190)170-107(73(14)20-5)129(203)173-106(72(13)19-4)126(200)166-96(63-176)122(196)155-84(35-25-26-50-135)112(186)161-91(56-68(8)9)117(191)154-85(37-28-52-149-132(142)143)111(185)160-90(109(139)183)55-67(6)7)172-124(198)98-66-207-206-65-97(123(197)163-93(59-78-61-152-82-34-24-23-33-81(78)82)119(193)171-105(71(12)18-3)128(202)168-98)167-127(201)104(70(11)17-2)169-115(189)87(39-30-54-151-134(146)147)156-121(195)95(62-175)165-118(192)92(57-75-40-43-79(178)44-41-75)162-113(187)86(38-29-53-150-133(144)145)158-130(204)108(74(15)177)174-120(194)94(60-101(138)181)164-114(188)88(46-48-99(136)179)157-110(184)83(36-27-51-148-131(140)141)153-102(182)64-205-80-45-42-76-31-21-22-32-77(76)58-80/h21-24,31-34,40-45,58,61,67-74,83-98,103-108,152,175-178H,16-20,25-30,35-39,46-57,59-60,62-66,135H2,1-15H3,(H2,136,179)(H2,137,180)(H2,138,181)(H2,139,183)(H,153,182)(H,154,191)(H,155,196)(H,156,195)(H,157,184)(H,158,204)(H,159,199)(H,160,185)(H,161,186)(H,162,187)(H,163,197)(H,164,188)(H,165,192)(H,166,200)(H,167,201)(H,168,202)(H,169,189)(H,170,190)(H,171,193)(H,172,198)(H,173,203)(H,174,194)(H4,140,141,148)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t69-,70-,71-,72-,73-,74+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,103-,104-,105-,106-,107-,108-/m0/s1

Standard InChI Key:  VZTRBTJMWORIKP-YCSYTDECSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4547316

    ---

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: 2945.57Molecular Weight (Monoisotopic): 2943.5840AlogP: ┄#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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