(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15R,19Z)-15-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxy-butanoyl]amino]-6-(carboxymethyl)-9-isobutyl-12-[(1S)-1-methylpropyl]-5,8,11,14-tetraoxo-1,17-dithia-4,7,10,13-tetrazacyclohenicos-19-ene-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-pentanoic acid

ID: ALA5180356

PubChem CID: 168273341

Max Phase: Preclinical

Molecular Formula: C94H136N26O24S2

Molecular Weight: 2078.41

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CN)CSC/C=C\CSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O

Standard InChI:  InChI=1S/C94H136N26O24S2/c1-9-50(8)78-91(141)113-62(34-47(2)3)82(132)112-65(38-75(127)128)84(134)116-67(44-145-32-14-15-33-146-45-68(87(137)119-78)115-80(130)60(26-29-74(125)126)108-88(138)69-23-17-31-120(69)92(142)66(106-73(124)43-104-72(123)39-95)36-52-41-103-57-21-13-11-19-55(52)57)86(136)111-64(37-53-42-100-46-105-53)85(135)118-76(48(4)5)89(139)109-59(24-27-70(96)121)79(129)107-58(22-16-30-101-94(98)99)81(131)117-77(49(6)7)90(140)114-63(35-51-40-102-56-20-12-10-18-54(51)56)83(133)110-61(93(143)144)25-28-71(97)122/h10-15,18-21,40-42,46-50,58-69,76-78,102-103H,9,16-17,22-39,43-45,95H2,1-8H3,(H2,96,121)(H2,97,122)(H,100,105)(H,104,123)(H,106,124)(H,107,129)(H,108,138)(H,109,139)(H,110,133)(H,111,136)(H,112,132)(H,113,141)(H,114,140)(H,115,130)(H,116,134)(H,117,131)(H,118,135)(H,119,137)(H,125,126)(H,127,128)(H,143,144)(H4,98,99,101)/b15-14-/t50-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,76-,77-,78-/m0/s1

Standard InChI Key:  SPSOTCAUEZKCMR-JNDLGXLNSA-N

Molfile:  

 
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 40 94  1  1
 94 95  1  0
 94 96  1  0
 38 97  2  0
 37 98  1  6
 98 99  1  0
100 99  2  0
101100  1  0
102101  2  0
103102  1  0
 99103  1  0
 35104  2  0
 34105  1  1
105106  1  0
  1106  1  0
 32107  2  0
 31108  1  6
108109  1  0
109110  2  0
109111  1  0
 29112  2  0
 28113  1  1
113114  1  0
114115  1  0
114116  1  0
 26117  2  0
 25118  1  0
118119  1  1
118120  1  0
120121  1  0
 23122  2  0
 22123  1  0
123  5  1  0
 20124  2  0
 19125  1  0
125126  1  0
126127  1  0
127128  2  0
127129  1  0
 17130  2  0
 16131  1  0
132131  1  0
133132  1  0
133 15  1  0
 14134  2  0
 13135  1  6
135136  1  0
137136  2  0
138137  1  0
139138  1  0
136140  1  0
140139  2  0
141140  1  0
142141  2  0
143142  1  0
139144  1  0
144143  2  0
 11145  2  0
  8146  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5180356

   ---

Molecule Features

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: 2078.41

Molecular Weight (Monoisotopic): 2076.9662

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. Koelman EMR, Yeste-Vázquez A, Grossmann TN..  (2022)  Targeting the interaction of β-catenin and TCF/LEF transcription factors to inhibit oncogenic Wnt signaling.,  70  [PMID:35841828] [10.1016/j.bmc.2022.116920]

Source

Source(1):

• Scientific Literature