(2S,5S,8S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S)-35-((1H-imidazol-5-yl)methyl)-56-amino-29-(2-amino-2-oxoethyl)-44-(4-aminobutyl)-17-benzyl-26-sec-butyl-38,47-bis(3-guanidinopropyl)-8-(4-hydroxybenzyl)-2,41-bis((R)-1-hydroxyethyl)-5-(hydroxymethyl)-20,23-diisobutyl-32,53-diisopropyl-50-methyl-14-(2-(methylthio)ethyl)-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-octadecaazahexapentacontan-1-oic acid

ID: ALA4531640

PubChem CID: 155546284

Max Phase: Preclinical

Molecular Formula: C97H159N29O25S

Molecular Weight: 2163.58

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O

Standard InChI: InChI=1S/C97H159N29O25S/c1-15-52(10)76(93(148)119-65(38-49(4)5)85(140)116-64(37-48(2)3)84(139)117-67(39-56-23-17-16-18-24-56)87(142)114-63(32-36-152-14)80(135)108-45-73(133)111-66(40-57-28-30-59(130)31-29-57)86(141)121-70(46-127)90(145)126-78(55(13)129)95(150)151)124-89(144)69(42-71(100)131)120-92(147)75(51(8)9)123-88(143)68(41-58-44-105-47-109-58)118-82(137)62(27-22-35-107-97(103)104)115-94(149)77(54(12)128)125-83(138)60(25-19-20-33-98)113-81(136)61(26-21-34-106-96(101)102)112-79(134)53(11)110-91(146)74(50(6)7)122-72(132)43-99/h16-18,23-24,28-31,44,47-55,60-70,74-78,127-130H,15,19-22,25-27,32-43,45-46,98-99H2,1-14H3,(H2,100,131)(H,105,109)(H,108,135)(H,110,146)(H,111,133)(H,112,134)(H,113,136)(H,114,142)(H,115,149)(H,116,140)(H,117,139)(H,118,137)(H,119,148)(H,120,147)(H,121,141)(H,122,132)(H,123,143)(H,124,144)(H,125,138)(H,126,145)(H,150,151)(H4,101,102,106)(H4,103,104,107)/t52-,53-,54+,55+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,74-,75-,76-,77-,78-/m0/s1

Standard InChI Key: YEWMPMOQJBWHNG-HNTURROLSA-N

Molfile:

 
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 49 52  1  1
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 55 56  1  0
 56 58  1  0
 58 57  2  0
 56 59  1  6
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 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 60  1  0
 65 66  1  0
 66 68  1  0
 68 67  2  0
 66 69  1  1
 69 70  1  0
 69 71  1  0
 72 73  1  0
 73 75  1  0
 75 74  2  0
 73 76  1  6
 76 77  1  0
 77 78  2  0
 77 79  1  0
 80 81  1  0
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 83 82  2  0
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 84 85  1  6
 84 86  1  0
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 88 89  1  0
 89 91  1  0
 91 90  2  0
 89 92  1  6
 92 93  1  0
 93 94  1  0
 93 95  1  0
 96 97  1  0
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 99 98  2  0
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100101  1  0
101102  1  0
101103  1  0
104105  1  0
105107  1  0
107106  2  0
105108  1  6
108110  1  0
109110  2  0
110111  1  0
111112  2  0
112113  1  0
113114  2  0
114109  1  0
115116  1  0
116118  1  0
118117  2  0
116119  1  1
119120  1  0
120121  1  0
121122  1  0
123124  1  0
124126  1  0
126125  2  0
127128  1  0
128130  1  0
130129  2  0
128131  1  1
131133  1  0
132133  2  0
133134  1  0
134135  2  0
135136  1  0
136137  2  0
137132  1  0
136138  1  0
139140  1  0
140142  1  0
142141  2  0
140143  1  6
143144  1  0
146145  1  1
146148  1  0
148147  2  0
146149  1  0
149150  1  1
149151  1  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: 2163.58	Molecular Weight (Monoisotopic): 2162.1783	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. Beneker CM, Rovoli M, Kontopidis G, Röring M, Galda S, Braun S, Brummer T, McInnes C.. (2019) Design and Synthesis of Type-IV Inhibitors of BRAF Kinase That Block Dimerization and Overcome Paradoxical MEK/ERK Activation., 62 (8): [PMID:30977659] [10.1021/acs.jmedchem.8b01288]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source