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16-[[(1S)-5-[3-[2-[2-[3-[2-[2-[[(3R,6S,9S,12S,15S,18S,21S,24R,33R)-3-[[(1S)-2-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[2-[[(1S)-1-[[2-[[(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]amino]-2-oxo-ethyl]carbamoyl]-5-guanidino-pentyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-24-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-18-butyl-15-(2-carboxyethyl)-9-(3-guanidinopropyl)-6,12-bis[(1R)-1-hydroxyethyl]-21-(hydroxymethyl)-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacontane-33-carbonyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-carboxy-pentyl]amino]-16-oxo-hexadecanoic acid

main product photo

ID: ALA4741249

PubChem CID: 162646354

Max Phase: Preclinical

Molecular Formula: C198H320N58O57S2

Molecular Weight: 4489.22

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=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)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O

Standard InChI:  InChI=1S/C198H320N58O57S2/c1-13-16-48-127-172(287)236-131(66-68-156(275)276)175(290)254-162(114(11)260)189(304)238-129(55-41-76-221-197(209)210)174(289)253-163(115(12)261)190(305)248-142(104-315-106-154(272)232-125(168(283)217-79-85-313-89-87-311-83-70-148(266)216-78-84-312-88-86-310-82-69-147(265)214-71-36-35-51-133(193(308)309)233-149(267)59-30-25-23-21-19-17-18-20-22-24-26-31-60-155(273)274)52-38-73-215-153(271)105-314-103-141(182(297)246-140(102-258)180(295)235-127)247-173(288)130(65-67-145(200)263)237-177(292)137(93-119-97-213-107-227-119)242-165(280)111(8)228-170(285)128(54-40-75-220-196(207)208)234-167(282)122(199)101-257)181(296)244-138(95-157(277)278)179(294)251-160(110(7)15-3)188(303)245-139(94-146(201)264)192(307)256-81-43-57-143(256)183(298)229-112(9)166(281)241-136(92-118-96-223-123-49-33-32-47-121(118)123)176(291)243-135(91-117-61-63-120(262)64-62-117)178(293)252-161(113(10)259)186(301)226-99-150(268)230-124(50-34-37-72-218-194(203)204)169(284)224-100-152(270)249-159(109(6)14-2)187(302)239-132(56-42-77-222-198(211)212)191(306)255-80-44-58-144(255)184(299)250-158(108(4)5)185(300)225-98-151(269)231-126(53-39-74-219-195(205)206)171(286)240-134(164(202)279)90-116-45-28-27-29-46-116/h27-29,32-33,45-47,49,61-64,96-97,107-115,122,124-144,158-163,223,257-262H,13-26,30-31,34-44,48,50-60,65-95,98-106,199H2,1-12H3,(H2,200,263)(H2,201,264)(H2,202,279)(H,213,227)(H,214,265)(H,215,271)(H,216,266)(H,217,283)(H,224,284)(H,225,300)(H,226,301)(H,228,285)(H,229,298)(H,230,268)(H,231,269)(H,232,272)(H,233,267)(H,234,282)(H,235,295)(H,236,287)(H,237,292)(H,238,304)(H,239,302)(H,240,286)(H,241,281)(H,242,280)(H,243,291)(H,244,296)(H,245,303)(H,246,297)(H,247,288)(H,248,305)(H,249,270)(H,250,299)(H,251,294)(H,252,293)(H,253,289)(H,254,290)(H,273,274)(H,275,276)(H,277,278)(H,308,309)(H4,203,204,218)(H4,205,206,219)(H4,207,208,220)(H4,209,210,221)(H4,211,212,222)/t109-,110-,111-,112-,113+,114+,115+,122-,124-,125+,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,158-,159-,160-,161-,162-,163-/m0/s1

Standard InChI Key:  UNZMDPLUGFNZSA-OPWNRWBESA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4741249

    ---

Associated Targets(Human)

PRLHR Tchem Prolactin-releasing peptide receptor (450 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NPFFR2 Tchem Neuropeptide FF receptor 2 (533 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: 4489.22Molecular Weight (Monoisotopic): 4486.3366AlogP: ┄#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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