(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]-2-cyclohexyl-acetyl]amino]-N-[(1S,2S)-1-[[(1S)-2-[[(1R)-2-[[(1S)-5-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]amino]-1-cyclohexyl-2-oxo-ethyl]carbamoyl]pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]pentanediamide

ID: ALA4537225

PubChem CID: 155548479

Max Phase: Preclinical

Molecular Formula: C114H173N29O19

Molecular Weight: 2253.82

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](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC)[C@@H](C)CC)C1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)C1CCCCC1

Standard InChI: InChI=1S/C114H173N29O19/c1-9-64(6)92(140-105(155)87(55-67-44-46-73(145)47-45-67)135-98(148)77(117)56-70-59-126-78-37-21-18-34-74(70)78)109(159)131-84(43-29-53-125-114(122)123)100(150)136-89(58-72-61-128-80-39-23-20-36-76(72)80)106(156)141-93(65(7)10-2)108(158)130-82(41-25-27-51-116)102(152)143-96(69-32-16-13-17-33-69)112(162)133-85(48-49-91(118)146)103(153)139-94(66(8)11-3)110(160)137-88(57-71-60-127-79-38-22-19-35-75(71)79)104(154)138-90(62-144)107(157)129-81(40-24-26-50-115)101(151)142-95(68-30-14-12-15-31-68)111(161)132-83(42-28-52-124-113(120)121)99(149)134-86(97(119)147)54-63(4)5/h18-23,34-39,44-47,59-61,63-66,68-69,77,81-90,92-96,126-128,144-145H,9-17,24-33,40-43,48-58,62,115-117H2,1-8H3,(H2,118,146)(H2,119,147)(H,129,157)(H,130,158)(H,131,159)(H,132,161)(H,133,162)(H,134,149)(H,135,148)(H,136,150)(H,137,160)(H,138,154)(H,139,153)(H,140,155)(H,141,156)(H,142,151)(H,143,152)(H4,120,121,124)(H4,122,123,125)/t64-,65-,66-,77-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90+,92-,93-,94-,95-,96-/m0/s1

Standard InChI Key: BKGQECSGIXPHGH-IIIMXCGMSA-N

Molfile:

 
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128157  1  6
M  END

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

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: 2253.82	Molecular Weight (Monoisotopic): 2252.3463	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, Asari T, Saitoh M, Nirasawa K, Sasaki E, Roppongi Y, Nakamura A, Saga Y, Shimada T, Ikeyama H, Taguchi A, Taniguchi A, Negishi Y, Hayashi Y.. (2019) Chain-Shortened Myostatin Inhibitory Peptides Improve Grip Strength in Mice., 10 (6): [PMID:31223459] [10.1021/acsmedchemlett.9b00174]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source