(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-(3-acetamidopropanoylamino)-3-phenyl-propanoyl]amino]-6-amino-hexanoyl]amino]-3-methyl-butanoyl]amino]-N-[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]carbamoyl]pentyl]-2,5-bis(3-guanidinopropyl)-8-isobutyl-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide

ID: ALA5183572

PubChem CID: 168283347

Max Phase: Preclinical

Molecular Formula: C99H178N30O17

Molecular Weight: 2060.71

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](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)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](CC(C)C)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI: InChI=1S/C99H178N30O17/c1-13-14-37-66(83(135)122-74(80(104)132)56-60(2)3)116-81(133)67(38-22-28-48-100)117-82(134)70(42-32-52-112-95(105)106)121-89(141)75(57-61(4)5)123-84(136)68(39-23-29-49-101)118-86(138)72(41-25-31-51-103)125-93(145)98(11)46-26-17-15-16-18-27-47-99(12,94(146)126-73(44-34-54-114-97(109)110)87(139)119-71(43-33-53-113-96(107)108)85(137)124-76(58-62(6)7)91(143)128-98)129-92(144)79(63(8)9)127-88(140)69(40-24-30-50-102)120-90(142)77(59-65-35-20-19-21-36-65)115-78(131)45-55-111-64(10)130/h15-16,19-21,35-36,60-63,66-77,79H,13-14,17-18,22-34,37-59,100-103H2,1-12H3,(H2,104,132)(H,111,130)(H,115,131)(H,116,133)(H,117,134)(H,118,138)(H,119,139)(H,120,142)(H,121,141)(H,122,135)(H,123,136)(H,124,137)(H,125,145)(H,126,146)(H,127,140)(H,128,143)(H,129,144)(H4,105,106,112)(H4,107,108,113)(H4,109,110,114)/b16-15-/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,79-,98-,99-/m0/s1

Standard InChI Key: OGWALSNXIZSHAB-UAGLHJFCSA-N

Molfile:

 
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 98 97  1  0
  1 98  1  0
 98 99  2  0
100 29  1  0
101100  1  0
101102  2  0
103101  1  0
103104  1  6
104105  1  0
104106  1  0
107103  1  0
108107  1  0
108109  2  0
110108  1  0
110111  1  6
111112  1  0
112113  1  0
114110  1  0
115114  1  0
115116  2  0
117115  1  0
117118  1  1
118119  1  0
119120  1  0
120121  2  0
121122  1  0
122123  2  0
123124  1  0
124119  2  0
125117  1  0
126125  1  0
126127  2  0
128126  1  0
129128  1  0
130129  1  0
131130  1  0
131132  1  0
131133  2  0
 75134  1  0
134135  1  0
135136  1  0
 59137  1  0
 59138  1  0
 45139  1  0
139140  1  0
140141  1  0
141142  1  0
  3143  1  0
  3144  1  0
113145  1  0
145146  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: 2060.71	Molecular Weight (Monoisotopic): 2059.3986	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