(6S,9S,12S,15S,24S,27S,30S,33S,36S,42S,45S,48S,51S)-1-amino-6-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-33,42-bis(2-amino-2-oxoethyl)-51-((2S,5S,8S,14S,17S,20S,26S)-26-amino-20-((R)-1-hydroxyethyl)-8-(hydroxymethyl)-5,14-diisobutyl-2,17,27-trimethyl-4,7,10,13,16,19,22,25-octaoxo-3,6,9,12,15,18,21,24-octaazaoctacosanamido)-24,27-bis(4-aminobutyl)-9,15-dibenzyl-48-(2-carboxyethyl)-30-(3-guanidinopropyl)-36-(4-hydroxybenzyl)-12-(hydroxymethyl)-1-imino-45-isobutyl-8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-pentadecaoxo-2,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49-hexadecaazatetrapentacontan-54-oic acid

ID: ALA4277648

Cas Number: 881640-56-8

PubChem CID: 90488938

Max Phase: Preclinical

Molecular Formula: C127H197N37O36

Molecular Weight: 2818.20

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](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI: InChI=1S/C127H197N37O36/c1-65(2)49-84(157-107(182)70(10)146-125(200)104(71(11)167)164-100(175)62-144-124(199)103(132)68(7)8)109(184)142-61-99(174)149-92(63-165)122(197)159-85(50-66(3)4)116(191)145-69(9)106(181)150-81(41-43-101(176)177)114(189)155-82(42-44-102(178)179)115(190)158-86(51-67(5)6)117(192)161-90(56-94(130)169)110(185)143-60-98(173)148-88(55-75-37-39-76(168)40-38-75)118(193)162-91(57-95(131)170)121(196)154-79(35-25-47-138-126(134)135)112(187)152-78(34-22-24-46-129)111(186)151-77(33-21-23-45-128)108(183)141-58-96(171)140-59-97(172)147-87(53-73-29-17-13-18-30-73)119(194)163-93(64-166)123(198)160-89(54-74-31-19-14-20-32-74)120(195)153-80(36-26-48-139-127(136)137)113(188)156-83(105(133)180)52-72-27-15-12-16-28-72/h12-20,27-32,37-40,65-71,77-93,103-104,165-168H,21-26,33-36,41-64,128-129,132H2,1-11H3,(H2,130,169)(H2,131,170)(H2,133,180)(H,140,171)(H,141,183)(H,142,184)(H,143,185)(H,144,199)(H,145,191)(H,146,200)(H,147,172)(H,148,173)(H,149,174)(H,150,181)(H,151,186)(H,152,187)(H,153,195)(H,154,196)(H,155,189)(H,156,188)(H,157,182)(H,158,190)(H,159,197)(H,160,198)(H,161,192)(H,162,193)(H,163,194)(H,164,175)(H,176,177)(H,178,179)(H4,134,135,138)(H4,136,137,139)/t69-,70-,71+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,103-,104-/m0/s1

Standard InChI Key: QPWYMHBRJDWMIS-AULSSRMGSA-N

Molfile:

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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2818.20	Molecular Weight (Monoisotopic): 2816.4722	AlogP: ┄	#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. Alim K, Lefranc B, Sopkova-de Oliveira Santos J, Dubessy C, Picot M, Boutin JA, Vaudry H, Chartrel N, Vaudry D, Chuquet J, Leprince J.. (2018) Design, Synthesis, Molecular Dynamics Simulation, and Functional Evaluation of a Novel Series of 26RFa Peptide Analogues Containing a Mono- or Polyalkyl Guanidino Arginine Derivative., 61 (22): [PMID:30358997] [10.1021/acs.jmedchem.8b01332]
2. Georgsson, Jennie J and 15 more authors. 2014-07-24 GPR103 antagonists demonstrating anorexigenic activity in vivo: design and development of pyrrolo[2,3-c]pyridines that mimic the C-terminal Arg-Phe motif of QRFP26. [PMID:24937104]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source