(S)-2-(2-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-4-yl)methyl)-1-amino-6-((S)-1-((30S,33S,36S,39S,42S,45S)-42-(3-amino-3-oxopropyl)-30-(4-aminobutyl)-33-benzyl-36,39,45-tris(3-guanidinopropyl)-3,28,31,34,37,40,43-heptaoxo-1-phenyl-2,7,10,13,16,19,22,25-octaoxa-4,29,32,35,38,41,44-heptaazahexatetracontane)pyrrolidine-2-carboxamido)-18-(4-aminobutyl)-12-(hydroxymethyl)-1-imino-9-isobutyl-8-methyl-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosane)pyrrolidine-2-carboxamido)hexanamido)-2-methylpropanamido)-3-(4-bromophenyl)propanoic acid

ID: ALA4799454

PubChem CID: 162676687

Max Phase: Preclinical

Molecular Formula: C122H198BrN35O30

Molecular Weight: 2715.04

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCc1ccccc1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O

Standard InChI: InChI=1S/C122H198BrN35O30/c1-7-8-29-87(109(171)155-122(4,5)116(179)154-93(115(177)178)70-79-38-40-81(123)41-39-79)148-110(172)95-36-23-52-157(95)100(162)73-141-101(163)83(30-15-17-45-124)144-107(169)92(71-82-72-135-76-142-82)152-108(170)94(74-159)153-112(174)97(68-77(2)3)156(6)113(175)89(34-21-49-138-119(131)132)150-111(173)96-37-24-53-158(96)114(176)90(35-22-50-139-120(133)134)149-105(167)88(42-43-98(126)160)147-104(166)85(32-19-47-136-117(127)128)145-103(165)86(33-20-48-137-118(129)130)146-106(168)91(69-78-25-11-9-12-26-78)151-102(164)84(31-16-18-46-125)143-99(161)44-54-181-56-58-183-60-62-185-64-66-187-67-65-186-63-61-184-59-57-182-55-51-140-121(180)188-75-80-27-13-10-14-28-80/h9-14,25-28,38-41,72,76-77,83-97,159H,7-8,15-24,29-37,42-71,73-75,124-125H2,1-6H3,(H2,126,160)(H,135,142)(H,140,180)(H,141,163)(H,143,161)(H,144,169)(H,145,165)(H,146,168)(H,147,166)(H,148,172)(H,149,167)(H,150,173)(H,151,164)(H,152,170)(H,153,174)(H,154,179)(H,155,171)(H,177,178)(H4,127,128,136)(H4,129,130,137)(H4,131,132,138)(H4,133,134,139)/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-/m0/s1

Standard InChI Key: PDTBBPOFAICKPN-OLBCGMQJSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Aplnr Apelin receptor (201 Activities)

Discover Target: Aplnr

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

Mus musculus (284745 Activities)

Explore this target

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

Heart (1016 Activities)

Explore this target

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: 2715.04	Molecular Weight (Monoisotopic): 2712.4227	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. Fischer C,Lamer T,Fernandez K,Gheblawi M,Wang W,Pascoe C,Lambkin G,Iturrioz X,Llorens-Cortes C,Oudit GY,Vederas JC. (2020) Optimizing PEG-Extended Apelin Analogues as Cardioprotective Drug Leads: Importance of the KFRR Motif and Aromatic Head Group for Improved Physiological Activity., 63 (20): [PMID:33001648] [10.1021/acs.jmedchem.0c01395]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source