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(6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,60S,63S,66S)-33-((1H-imidazol-5-yl)methyl)-1-amino-24,57-bis(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-63-(2-carboxyethyl)-12,36,54-tris(3-guanidinopropyl)-66-((S)-1-((S)-3-hydroxy-2-(2-(59-hydroxy-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-nonadecaoxanonapentacontylthio)nicotinamido)propanoyl)pyrrolidine-2-carboxamido)-30,48,51-tris(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-42-(hydroxymethyl)-1-imino-21,27,39,60-tetraisobutyl-18-isopropyl-45-methyl-8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-icosaoxo-2,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazanonahexacontan-69-oic acid

main product photo

ID: ALA3104112

Max Phase: Preclinical

Molecular Formula: C182H293N43O59S

Molecular Weight: 4059.65

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)c1cccnc1SCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C182H293N43O59S/c1-108(2)93-133(164(252)204-127(22-16-50-199-181(191)192)159(247)218-140(101-119-104-195-107-201-119)169(257)217-139(100-118-31-39-123(233)40-32-118)167(255)212-135(95-110(5)6)166(254)220-142(103-148(185)236)171(259)213-136(96-111(7)8)172(260)223-151(112(9)10)175(263)224-152(114(12)229)176(264)209-128(23-17-51-200-182(193)194)156(244)206-129(41-44-146(183)234)160(248)203-125(20-14-48-197-179(187)188)157(245)210-132(153(186)241)97-115-25-33-120(230)34-26-115)214-173(261)143(105-227)221-154(242)113(11)202-163(251)137(98-116-27-35-121(231)36-28-116)216-168(256)138(99-117-29-37-122(232)38-30-117)215-158(246)126(21-15-49-198-180(189)190)205-170(258)141(102-147(184)235)219-165(253)134(94-109(3)4)211-162(250)130(42-45-149(237)238)207-161(249)131(43-46-150(239)240)208-174(262)145-24-18-52-225(145)178(265)144(106-228)222-155(243)124-19-13-47-196-177(124)285-92-91-284-90-89-283-88-87-282-86-85-281-84-83-280-82-81-279-80-79-278-78-77-277-76-75-276-74-73-275-72-71-274-70-69-273-68-67-272-66-65-271-64-63-270-62-61-269-60-59-268-58-57-267-56-55-266-54-53-226/h13,19,25-40,47,104,107-114,125-145,151-152,226-233H,14-18,20-24,41-46,48-103,105-106H2,1-12H3,(H2,183,234)(H2,184,235)(H2,185,236)(H2,186,241)(H,195,201)(H,202,251)(H,203,248)(H,204,252)(H,205,258)(H,206,244)(H,207,249)(H,208,262)(H,209,264)(H,210,245)(H,211,250)(H,212,255)(H,213,259)(H,214,261)(H,215,246)(H,216,256)(H,217,257)(H,218,247)(H,219,253)(H,220,254)(H,221,242)(H,222,243)(H,223,260)(H,224,263)(H,237,238)(H,239,240)(H4,187,188,197)(H4,189,190,198)(H4,191,192,199)(H4,193,194,200)/t113-,114+,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,151-,152-/m0/s1

Standard InChI Key:  WLJMFIHMNNWSTN-LQFWIBAVSA-N

Molfile:  

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268269  1  0
269270  1  0
270271  1  0
271272  1  0
272273  1  0
273274  1  0
274275  1  0
275276  1  0
276277  1  0
277278  1  0
278279  1  0
279280  1  0
280281  1  0
281282  1  0
282283  1  0
283284  1  0
284285  1  0
M  END

Alternative Forms

  1. Parent:

    ALA3104112

    ---

Associated Targets(Human)

NPY5R Tchem Neuropeptide Y receptor type 5 (1834 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NPY1R Tchem Neuropeptide Y receptor type 1 (5019 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NPY2R Tchem Neuropeptide Y receptor type 2 (3731 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: 4059.65Molecular Weight (Monoisotopic): 4057.0969AlogP: ┄#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. Mittapalli GK, Roberts E..  (2014)  Ligands of the neuropeptide Y Y2 receptor.,  24  (2): [PMID:24365162] [10.1016/j.bmcl.2013.11.061]

Source

Source(1):

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