(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-6-amino-hexanoyl]amino]-6-amino-hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-N-[(1S)-1-[[(1S)-1-[[(1S)-1-[[2-[[2-[[2-[[(1S)-1-[[(1S)-1-[[(1S)-1-formyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]pentanediamide

ID: ALA4587036

PubChem CID: 155566546

Max Phase: Preclinical

Molecular Formula: C90H162N38O20

Molecular Weight: 2096.53

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C

Standard InChI: InChI=1S/C90H162N38O20/c1-49(2)40-54(48-129)117-83(147)66(42-51(5)6)128-84(148)65(41-50(3)4)119-71(135)46-113-69(133)44-112-70(134)45-114-73(137)56(20-12-34-106-85(94)95)120-78(142)60(22-14-36-108-87(98)99)124-80(144)62(24-16-38-110-89(102)103)126-82(146)64(30-31-68(93)132)127-81(145)63(25-17-39-111-90(104)105)125-79(143)61(23-15-37-109-88(100)101)123-77(141)59(19-9-11-33-92)122-76(140)58(18-8-10-32-91)121-75(139)57(21-13-35-107-86(96)97)118-72(136)47-115-74(138)67(116-52(7)130)43-53-26-28-55(131)29-27-53/h26-29,48-51,54,56-67,131H,8-25,30-47,91-92H2,1-7H3,(H2,93,132)(H,112,134)(H,113,133)(H,114,137)(H,115,138)(H,116,130)(H,117,147)(H,118,136)(H,119,135)(H,120,142)(H,121,139)(H,122,140)(H,123,141)(H,124,144)(H,125,143)(H,126,146)(H,127,145)(H,128,148)(H4,94,95,106)(H4,96,97,107)(H4,98,99,108)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)/t54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-/m0/s1

Standard InChI Key: LDBSUIDAABZHKW-OQNPQIFMSA-N

Molfile:

 
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 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 93 95  2  0
 87 96  1  0
 96 97  1  0
 97 98  1  0
 97 99  2  0
 96100  1  1
100101  1  0
101102  1  0
102103  1  0
102104  2  0
 98105  1  0
105106  1  0
106107  1  0
106108  2  0
105109  1  6
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
113115  2  0
107116  1  0
116117  1  0
117118  1  0
117119  2  0
116120  1  1
120121  1  0
121122  1  0
122123  1  0
123124  1  0
124125  1  0
124126  2  0
118127  1  0
127128  1  0
128129  1  0
128130  2  0
127131  1  6
131132  1  0
132133  1  0
133134  1  0
134135  1  0
135136  1  0
135137  2  0
129138  1  0
138139  1  0
139140  1  0
139141  2  0
140142  1  0
142143  1  0
143144  1  0
143145  2  0
144146  1  0
146147  1  0
147  1  1  0
147148  2  0
M  END

Associated Targets(Human)

BE(2)-C (181 Activities)

Explore this target

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

HeLa (62764 Activities)

Explore this target

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

PSMB2 Tclin 20S proteasome (530 Activities)

Discover Target: PSMB2

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: 2096.53	Molecular Weight (Monoisotopic): 2095.2828	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. Patel KD, De Zoysa GH, Kanamala M, Patel K, Pilkington LI, Barker D, Reynisson J, Wu Z, Sarojini V.. (2020) Novel Cell-Penetrating Peptide Conjugated Proteasome Inhibitors: Anticancer and Antifungal Investigations., 63 (1): [PMID:31801019] [10.1021/acs.jmedchem.9b01694]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source