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(6S,12S,15S,18R,21S,24S,27S,30S,33S,39S,42S,45S)-1-amino-45-((S)-1-((S)-2-((6S,9S,12S,15S)-1-amino-12-(4-aminobutyl)-6-((S)-1-carboxyethylcarbamoyl)-9-(3-guanidinopropyl)-1-imino-16-methyl-8,11,14-trioxo-2,7,10,13-tetraazaheptadecan-15-ylcarbamoyl)pyrrolidin-1-yl)-4-methyl-1-oxopentan-2-ylcarbamoyl)-6-((S)-1-((S)-2-((S)-2-amino-4-(methylthio)butanamido)propanoyl)pyrrolidine-2-carboxamido)-12-benzyl-42-sec-butyl-39-(2-carboxyethyl)-33-((R)-1-hydroxyethyl)-15-(hydroxymethyl)-1-imino-21,24,27,30-tetraisobutyl-18-(mercaptomethyl)-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecaoxo-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaazahexatetracontane-46-carboxylic acid

main product photo

ID: ALA4470851

Cas Number: 330936-70-4

PubChem CID: 16135997

Max Phase: Preclinical

Molecular Formula: C118H202N34O31S2

Molecular Weight: 2657.25

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary
This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C118H202N34O31S2/c1-19-65(14)92(112(179)144-81(54-90(159)160)104(171)145-82(52-63(10)11)114(181)152-46-29-37-86(152)109(176)148-91(64(12)13)111(178)139-72(32-23-24-41-119)97(164)137-74(35-27-44-129-118(125)126)98(165)136-73(34-26-43-128-117(123)124)96(163)133-67(16)115(182)183)149-99(166)75(38-39-89(157)158)134-87(155)56-131-110(177)93(68(17)154)150-105(172)79(51-62(8)9)142-101(168)77(49-60(4)5)140-100(167)76(48-59(2)3)141-102(169)78(50-61(6)7)143-107(174)84(58-184)147-106(173)83(57-153)146-103(170)80(53-69-30-21-20-22-31-69)135-88(156)55-130-95(162)71(33-25-42-127-116(121)122)138-108(175)85-36-28-45-151(85)113(180)66(15)132-94(161)70(120)40-47-185-18/h20-22,30-31,59-68,70-86,91-93,153-154,184H,19,23-29,32-58,119-120H2,1-18H3,(H,130,162)(H,131,177)(H,132,161)(H,133,163)(H,134,155)(H,135,156)(H,136,165)(H,137,164)(H,138,175)(H,139,178)(H,140,167)(H,141,169)(H,142,168)(H,143,174)(H,144,179)(H,145,171)(H,146,170)(H,147,173)(H,148,176)(H,149,166)(H,150,172)(H,157,158)(H,159,160)(H,182,183)(H4,121,122,127)(H4,123,124,128)(H4,125,126,129)/t65-,66-,67-,68+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,91-,92-,93-/m0/s1

Standard InChI Key:  WUYRHUFIUFJVQU-XJUNAYMOSA-N

Molfile:  

 
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M  END

Associated Targets(Human)

CMKLR2 Tchem G-protein coupled receptor 1 (5 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: 2657.25Molecular Weight (Monoisotopic): 2655.4717AlogP: ┄#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.  (2014)  Method for identifying modulators of GPCR GPR1 function, 

Source

Source(1):

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