(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,5R,8R,11S,15Z,20S)-20-[[(2R)-2-[[(2R)-2-[[(2R)-2-(3-acetamidopropanoylamino)-3-phenyl-propanoyl]amino]-6-amino-hexanoyl]amino]-3-methyl-butanoyl]amino]-2,5-bis(3-guanidinopropyl)-8-[(1R)-1-hydroxyethyl]-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]propanoyl]amino]-6-amino-hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-[[(1R)-1-[[(1R)-1-carbamoyl-3-methyl-butyl]carbamoyl]pentyl]amino]-5-oxo-pentanoic acid

ID: ALA5187190

PubChem CID: 168281490

Max Phase: Preclinical

Molecular Formula: C96H160N28O21

Molecular Weight: 2042.51

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](CCC(=O)O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCNC(C)=O)C(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@H](CC(C)C)C(N)=O

Standard InChI: InChI=1S/C96H160N28O21/c1-11-12-31-63(80(134)118-70(77(99)131)52-55(2)3)113-83(137)69(41-42-74(129)130)117-79(133)66(34-26-48-107-92(100)101)116-87(141)72(54-61-37-39-62(127)40-38-61)119-81(135)64(32-20-24-46-97)112-78(132)57(6)110-90(144)95(9)44-22-15-13-14-16-23-45-96(10,91(145)120-68(36-28-50-109-94(104)105)82(136)114-67(35-27-49-108-93(102)103)85(139)122-76(58(7)125)89(143)124-95)123-88(142)75(56(4)5)121-84(138)65(33-21-25-47-98)115-86(140)71(53-60-29-18-17-19-30-60)111-73(128)43-51-106-59(8)126/h13-14,17-19,29-30,37-40,55-58,63-72,75-76,125,127H,11-12,15-16,20-28,31-36,41-54,97-98H2,1-10H3,(H2,99,131)(H,106,126)(H,110,144)(H,111,128)(H,112,132)(H,113,137)(H,114,136)(H,115,140)(H,116,141)(H,117,133)(H,118,134)(H,119,135)(H,120,145)(H,121,138)(H,122,139)(H,123,142)(H,124,143)(H,129,130)(H4,100,101,107)(H4,102,103,108)(H4,104,105,109)/b14-13-/t57-,58-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,75-,76-,95+,96+/m1/s1

Standard InChI Key: IDOCXNIHAQPBIA-ZCBJQHECSA-N

Molfile:

 
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100101  1  0
 41102  1  1
 37103  1  6
 37104  1  0
104105  1  0
105106  1  0
106107  1  0
108107  2  0
109108  1  0
110109  1  0
111110  1  0
 20111  1  0
 26112  1  1
112113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  1  0
116118  2  0
 24119  2  0
 23120  1  1
120121  1  0
121122  1  0
122123  1  0
123124  1  0
124125  1  0
124126  2  0
 21127  2  0
 20128  1  6
 18129  2  0
 12130  2  0
 11131  1  6
131132  1  0
132133  1  0
133134  1  0
134135  1  0
  7136  1  1
136137  1  0
138137  2  0
139138  1  0
140139  2  0
141140  1  0
142141  2  0
137142  1  0
  5143  2  0
  1144  2  0
  1145  1  0
M  END

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

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2042.51	Molecular Weight (Monoisotopic): 2041.2313	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. Paquette AR, Payne SR, McKay GA, Brazeau-Henrie JT, Darnowski MG, Kammili A, Bernal F, Mah TF, Gruenheid S, Nguyen D, Boddy CN.. (2022) RpoN-Based stapled peptides with improved DNA binding suppress Pseudomonas aeruginosa virulence., 13 (4.0): [PMID:35647551] [10.1039/d1md00371b]

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source