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(3S)-4-[[(1S,2S)-1-[[(1S)-3-amino-1-[[(3R,6S,12S,15S,18S,21S,24R)-3-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]-6-(3-guanidinopropyl)-12-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-21-methyl-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacont-24-yl]carbamoyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-3-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoic acid

main product photo

ID: ALA4741725

PubChem CID: 162646806

Max Phase: Preclinical

Molecular Formula: C111H170N34O28S2

Molecular Weight: 2492.93

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](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O

Standard InChI:  InChI=1S/C111H170N34O28S2/c1-10-57(5)88(105(170)132-70(30-21-41-125-111(119)120)107(172)144-42-22-32-79(144)102(167)140-87(56(3)4)103(168)127-50-81(150)130-68(28-19-39-123-109(115)116)93(158)133-71(91(114)156)44-62-24-13-12-14-25-62)142-100(165)77-53-175-55-84(153)122-38-18-17-37-121-83(152)54-174-52-76(139-96(161)74(47-80(112)149)137-106(171)89(58(6)11-2)141-98(163)75(48-85(154)155)136-101(166)78-31-23-43-145(78)108(173)86(113)60(8)146)99(164)129-59(7)92(157)134-73(46-64-49-126-67-27-16-15-26-66(64)67)95(160)135-72(45-63-33-35-65(148)36-34-63)97(162)143-90(61(9)147)104(169)128-51-82(151)131-69(94(159)138-77)29-20-40-124-110(117)118/h12-16,24-27,33-36,49,56-61,68-79,86-90,126,146-148H,10-11,17-23,28-32,37-48,50-55,113H2,1-9H3,(H2,112,149)(H2,114,156)(H,121,152)(H,122,153)(H,127,168)(H,128,169)(H,129,164)(H,130,150)(H,131,151)(H,132,170)(H,133,158)(H,134,157)(H,135,160)(H,136,166)(H,137,171)(H,138,159)(H,139,161)(H,140,167)(H,141,163)(H,142,165)(H,143,162)(H,154,155)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)/t57-,58-,59-,60+,61+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,86-,87-,88-,89-,90-/m0/s1

Standard InChI Key:  QFWUVWGYCYATPQ-JYGHTPQVSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4741725

    ---

Associated Targets(Human)

PRLHR Tchem Prolactin-releasing peptide receptor (450 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: 2492.93Molecular Weight (Monoisotopic): 2491.2365AlogP: ┄#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. Pflimlin E,Lear S,Lee C,Yu S,Zou H,To A,Joseph S,Nguyen-Tran V,Tremblay MS,Shen W.  (2019)  Design of a Long-Acting and Selective MEG-Fatty Acid Stapled Prolactin-Releasing Peptide Analog.,  10  (8): [PMID:31413801] [10.1021/acsmedchemlett.9b00182]

Source

Source(1):

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