(S)-2-(2-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-4-yl)methyl)-1-amino-18-(4-aminobutyl)-6-((S)-1-((2S,5S,8S,11S,14S,17S)-17,21-diamino-5-(3-amino-3-oxopropyl)-14-benzyl-2,8,11-tris(3-guanidinopropyl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazahenicosane)pyrrolidine-2-carboxamido)-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: ALA4065973

PubChem CID: 137632615

Max Phase: Preclinical

Molecular Formula: C97H159BrN34O20

Molecular Weight: 2201.46

Molecule Type: Small molecule

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](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O

Standard InChI: InChI=1S/C97H159BrN34O20/c1-7-8-25-64(85(144)129-97(4,5)92(152)128-70(91(150)151)49-57-33-35-58(98)36-34-57)122-86(145)72-31-20-45-131(72)76(135)52-116-78(137)61(26-13-15-40-100)118-83(142)69(50-59-51-111-54-117-59)126-84(143)71(53-133)127-88(147)74(47-55(2)3)130(6)89(148)66(29-18-43-114-95(107)108)124-87(146)73-32-21-46-132(73)90(149)67(30-19-44-115-96(109)110)123-81(140)65(37-38-75(102)134)121-80(139)62(27-16-41-112-93(103)104)119-79(138)63(28-17-42-113-94(105)106)120-82(141)68(48-56-22-10-9-11-23-56)125-77(136)60(101)24-12-14-39-99/h9-11,22-23,33-36,51,54-55,60-74,133H,7-8,12-21,24-32,37-50,52-53,99-101H2,1-6H3,(H2,102,134)(H,111,117)(H,116,137)(H,118,142)(H,119,138)(H,120,141)(H,121,139)(H,122,145)(H,123,140)(H,124,146)(H,125,136)(H,126,143)(H,127,147)(H,128,152)(H,129,144)(H,150,151)(H4,103,104,112)(H4,105,106,113)(H4,107,108,114)(H4,109,110,115)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1

Standard InChI Key: KLQZDNWCYDAAMM-MOBVNWGTSA-N

Molfile:

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M  END

Associated Targets(Human)

MME Tclin Neprilysin (838 Activities)

Discover Target: MME

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

KLKB1 Tclin Plasma kallikrein (2047 Activities)

Discover Target: KLKB1

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

APLNR Tchem Apelin receptor (3301 Activities)

Discover Target: APLNR

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

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: 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: 2201.46	Molecular Weight (Monoisotopic): 2199.1653	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. McKinnie SMK, Wang W, Fischer C, McDonald T, Kalin KR, Iturrioz X, Llorens-Cortes C, Oudit GY, Vederas JC.. (2017) Synthetic Modification within the "RPRL" Region of Apelin Peptides: Impact on Cardiovascular Activity and Stability to Neprilysin and Plasma Degradation., 60 (14): [PMID:28685579] [10.1021/acs.jmedchem.7b00723]
2. Fischer C, Lamer T, Wang W, McKinnie SMK, Iturrioz X, Llorens-Cortes C, Oudit GY, Vederas JC.. (2019) Plasma kallikrein cleaves and inactivates apelin-17: Palmitoyl- and PEG-extended apelin-17 analogs as metabolically stable blood pressure-lowering agents., 166 [PMID:30690406] [10.1016/j.ejmech.2019.01.040]
3. 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]
4. Fernandez KX, Fischer C, Vu J, Gheblawi M, Wang W, Gottschalk S, Iturrioz X, Llorens-Cortés C, Oudit GY, Vederas JC.. (2021) Metabolically stable apelin-analogues, incorporating cyclohexylalanine and homoarginine, as potent apelin receptor activators., 12 (8.0): [PMID:34458742] [10.1039/D1MD00120E]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source