(S)-2-((S)-1-((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-2,11-bis(3-guanidinopropyl)-8-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazahenicosane)pyrrolidine-2-carboxamido)-12-(hydroxymethyl)-1-imino-9-isobutyl-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosane)pyrrolidine-2-carboxamido)-4-(methylthio)butanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid

ID: ALA4745212

PubChem CID: 162648703

Max Phase: Preclinical

Molecular Formula: C93H149N31O20S

Molecular Weight: 2053.48

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSCC[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)NC(=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](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI: InChI=1S/C93H149N31O20S/c1-53(2)45-65(81(134)121-69(51-125)84(137)119-67(48-57-49-104-52-109-57)83(136)112-59(26-12-14-37-95)77(130)108-50-74(127)122-41-18-30-70(122)85(138)116-64(35-44-145-4)89(142)124-43-20-32-72(124)87(140)120-68(90(143)144)47-56-23-9-6-10-24-56)118-79(132)61(28-16-39-106-92(100)101)114-86(139)71-31-19-42-123(71)88(141)63(29-17-40-107-93(102)103)115-80(133)62(33-34-73(97)126)111-75(128)54(3)110-78(131)60(27-15-38-105-91(98)99)113-82(135)66(46-55-21-7-5-8-22-55)117-76(129)58(96)25-11-13-36-94/h5-10,21-24,49,52-54,58-72,125H,11-20,25-48,50-51,94-96H2,1-4H3,(H2,97,126)(H,104,109)(H,108,130)(H,110,131)(H,111,128)(H,112,136)(H,113,135)(H,114,139)(H,115,133)(H,116,138)(H,117,129)(H,118,132)(H,119,137)(H,120,140)(H,121,134)(H,143,144)(H4,98,99,105)(H4,100,101,106)(H4,102,103,107)/t54-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1

Standard InChI Key: IYLKYCXKIPAUBE-PBLIPAAASA-N

Molfile:

 
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105107  2  0
102108  1  6
108109  1  0
109110  1  0
110111  1  6
110112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  1  0
117118  1  0
118119  1  0
119120  1  0
119121  2  0
114122  1  1
122123  1  0
123124  1  0
124125  1  0
125126  1  0
126127  2  0
127128  1  0
128129  2  0
129130  1  0
130131  2  0
126131  1  0
124132  1  6
132133  1  0
133134  1  0
134135  1  0
135136  1  0
136137  1  0
137138  1  0
138139  1  0
134140  1  6
133141  2  0
123142  2  0
113143  2  0
109144  2  0
101145  2  0
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: 2053.48	Molecular Weight (Monoisotopic): 2052.1316	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