(S)-N-((S)-1-amino-1-oxo-3-phenylpropan-2-yl)-2-((2S,5S,8S)-14-amino-2,8-dibenzyl-5-(hydroxymethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-6-(3-methylguanidino)hexanamide

ID: ALA4292045

PubChem CID: 145987635

Max Phase: Preclinical

Molecular Formula: C42H57N11O8

Molecular Weight: 843.99

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CNC(=N)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI: InChI=1S/C42H57N11O8/c1-46-42(45)47-20-12-11-19-30(38(58)51-31(37(44)57)21-27-13-5-2-6-14-27)50-40(60)33(23-29-17-9-4-10-18-29)52-41(61)34(26-54)53-39(59)32(22-28-15-7-3-8-16-28)49-36(56)25-48-35(55)24-43/h2-10,13-18,30-34,54H,11-12,19-26,43H2,1H3,(H2,44,57)(H,48,55)(H,49,56)(H,50,60)(H,51,58)(H,52,61)(H,53,59)(H3,45,46,47)/t30-,31-,32-,33-,34-/m0/s1

Standard InChI Key: RLNQLIPFGIKYBH-LJADHVKFSA-N

Molfile:

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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 843.99	Molecular Weight (Monoisotopic): 843.4392	AlogP: -2.39	#Rotatable Bonds: 25
Polar Surface Area: 311.85	Molecular Species: BASE	HBA: 10	HBD: 12
#RO5 Violations: 2	HBA (Lipinski): 19	HBD (Lipinski): 14	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.43	CX Basic pKa: 11.66	CX LogP: -2.81	CX LogD: -4.99
Aromatic Rings: 3	Heavy Atoms: 61	QED Weighted: 0.02	Np Likeness Score: 0.07

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]

(S)-N-((S)-1-amino-1-oxo-3-phenylpropan-2-yl)-2-((2S,5S,8S)-14-amino-2,8-dibenzyl-5-(hydroxymethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-6-(3-methylguanidino)hexanamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source