(4S)-5-[[(1S)-1-[[(1S,2S)-1-[[(1S)-5-amino-1-[[(1S,2S)-1-[[(1S)-4-amino-1-[[(1S,2S)-1-[[(1S)-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]-3-methyl-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]pentyl]carbamoyl]-2-methyl-butyl]carbamoyl]-4-guanidino-butyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-oxo-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxo-pentanoic acid

ID: ALA4090326

PubChem CID: 137643763

Max Phase: Preclinical

Molecular Formula: C133H229N45O32

Molecular Weight: 2970.58

Molecule Type: Small molecule

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)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)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](CC(C)C)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

Standard InChI: InChI=1S/C133H229N45O32/c1-16-69(11)101(124(206)163-81(34-23-25-51-135)114(196)174-102(70(12)17-2)125(207)165-88(45-48-98(138)184)117(199)177-104(72(14)19-4)127(209)171-92(59-68(9)10)119(201)172-95(64-179)122(204)160-80(33-22-24-50-134)110(192)168-91(58-67(7)8)118(200)159-83(36-27-53-152-130(143)144)109(191)167-90(106(140)188)57-66(5)6)175-115(197)85(38-29-55-154-132(147)148)158-112(194)89(46-49-100(186)187)166-126(208)103(71(13)18-3)176-116(198)86(39-30-56-155-133(149)150)161-123(205)96(65-180)173-120(202)93(60-74-40-42-76(182)43-41-74)169-111(193)84(37-28-54-153-131(145)146)164-128(210)105(73(15)181)178-121(203)94(62-99(139)185)170-113(195)87(44-47-97(137)183)162-108(190)82(35-26-52-151-129(141)142)157-107(189)78(136)61-75-63-156-79-32-21-20-31-77(75)79/h20-21,31-32,40-43,63,66-73,78,80-96,101-105,156,179-182H,16-19,22-30,33-39,44-62,64-65,134-136H2,1-15H3,(H2,137,183)(H2,138,184)(H2,139,185)(H2,140,188)(H,157,189)(H,158,194)(H,159,200)(H,160,204)(H,161,205)(H,162,190)(H,163,206)(H,164,210)(H,165,207)(H,166,208)(H,167,191)(H,168,192)(H,169,193)(H,170,195)(H,171,209)(H,172,201)(H,173,202)(H,174,196)(H,175,197)(H,176,198)(H,177,199)(H,178,203)(H,186,187)(H4,141,142,151)(H4,143,144,152)(H4,145,146,153)(H4,147,148,154)(H4,149,150,155)/t69-,70-,71-,72-,73+,78-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,101-,102-,103-,104-,105-/m0/s1

Standard InChI Key: ZLCPWWZKGWQVTQ-VMOQKFNVSA-N

Molfile:

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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2970.58	Molecular Weight (Monoisotopic): 2968.7675	AlogP: ┄	#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. Takayama K, Rentier C, Asari T, Nakamura A, Saga Y, Shimada T, Nirasawa K, Sasaki E, Muguruma K, Taguchi A, Taniguchi A, Negishi Y, Hayashi Y.. (2017) Development of Potent Myostatin Inhibitory Peptides through Hydrophobic Residue-Directed Structural Modification., 8 (7): [PMID:28740611] [10.1021/acsmedchemlett.7b00168]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source