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(6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,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)-15,36-bis(hydroxymethyl)-1-imino-21,24,27,30-tetraisobutyl-18-methyl-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: ALA4517021

PubChem CID: 155540450

Max Phase: Preclinical

Molecular Formula: C119H204N34O32S

Molecular Weight: 2655.21

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)[C@H](CO)NC(=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](C)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/C119H204N34O32S/c1-20-65(14)92(112(180)145-82(55-90(160)161)105(173)146-83(53-63(10)11)115(183)153-47-30-38-87(153)110(178)149-91(64(12)13)111(179)140-73(33-24-25-42-120)98(166)137-75(36-28-45-130-119(126)127)99(167)136-74(35-27-44-129-118(124)125)97(165)134-68(17)116(184)185)150-100(168)76(39-40-89(158)159)138-108(176)85(58-155)148-113(181)93(69(18)156)151-106(174)80(52-62(8)9)144-103(171)79(51-61(6)7)143-102(170)78(50-60(4)5)142-101(169)77(49-59(2)3)141-94(162)66(15)132-107(175)84(57-154)147-104(172)81(54-70-31-22-21-23-32-70)135-88(157)56-131-96(164)72(34-26-43-128-117(122)123)139-109(177)86-37-29-46-152(86)114(182)67(16)133-95(163)71(121)41-48-186-19/h21-23,31-32,59-69,71-87,91-93,154-156H,20,24-30,33-58,120-121H2,1-19H3,(H,131,164)(H,132,175)(H,133,163)(H,134,165)(H,135,157)(H,136,167)(H,137,166)(H,138,176)(H,139,177)(H,140,179)(H,141,162)(H,142,169)(H,143,170)(H,144,171)(H,145,180)(H,146,173)(H,147,172)(H,148,181)(H,149,178)(H,150,168)(H,151,174)(H,158,159)(H,160,161)(H,184,185)(H4,122,123,128)(H4,124,125,129)(H4,126,127,130)/t65-,66-,67-,68-,69+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,91-,92-,93-/m0/s1

Standard InChI Key:  DNMPOJVGHFSVRD-KDUJSWSASA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4517021

    ---

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: 2655.21Molecular Weight (Monoisotopic): 2653.5102AlogP: ┄#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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