(2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-5-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]-1-carbamoyl-pentyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide

ID: ALA4449491

PubChem CID: 155520785

Max Phase: Preclinical

Molecular Formula: C64H84N12O9

Molecular Weight: 1165.45

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O

Standard InChI: InChI=1S/C64H84N12O9/c65-48(33-43-23-25-47(77)26-24-43)61(84)76-29-13-22-54(76)60(83)74-53(36-42-18-8-3-9-19-42)59(82)73-52(35-41-16-6-2-7-17-41)58(81)71-49(55(66)78)20-10-11-27-69-56(79)51(34-40-14-4-1-5-15-40)72-57(80)50(21-12-28-70-63(67)68)75-62(85)64-37-44-30-45(38-64)32-46(31-44)39-64/h1-9,14-19,23-26,44-46,48-54,77H,10-13,20-22,27-39,65H2,(H2,66,78)(H,69,79)(H,71,81)(H,72,80)(H,73,82)(H,74,83)(H,75,85)(H4,67,68,70)/t44?,45?,46?,48-,49-,50-,51-,52-,53-,54-,64?/m0/s1

Standard InChI Key: HFQCMAZSXNBPRQ-LKKGPLLNSA-N

Molfile:

 
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M  END

Associated Targets(Human)

NPFFR2 Tchem Neuropeptide FF receptor 2 (533 Activities)

Discover Target: NPFFR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OPRM1 Tclin Mu opioid receptor (19785 Activities)

Discover Target: OPRM1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OPRD1 Tclin Delta opioid receptor (15096 Activities)

Discover Target: OPRD1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OPRK1 Tclin Kappa opioid receptor (16155 Activities)

Discover Target: OPRK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NPFFR1 Tchem Neuropeptide FF receptor 1 (514 Activities)

Discover Target: NPFFR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

N2a (708 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Npffr2 Neuropeptide FF receptor 2 (9 Activities)

Discover Target: Npffr2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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: 1165.45	Molecular Weight (Monoisotopic): 1164.6484	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. Zhang T, Han Z, Shi X, Zhao W, Wang Z, Zhang R, Xu B, Zhang M, Zhang Q, Xiao J, Zhu H, Zheng T, Fang Q.. (2019) Discovery of two novel branched peptidomimetics containing endomorphin-2 and RF9 pharmacophores: Synthesis and neuropharmacological evaluation., 27 (4): [PMID:30626554] [10.1016/j.bmc.2019.01.003]

(2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-5-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]-1-carbamoyl-pentyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source