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

ID: ALA5205469

PubChem CID: 168296203

Max Phase: Preclinical

Molecular Formula: C91H134N24O24S2

Molecular Weight: 2012.35

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](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=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](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)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/C91H134N24O24S2/c1-11-48(8)74-88(136)107-60(34-45(2)3)80(128)106-62(38-71(121)122)81(129)111-65(42-140-32-14-15-33-141-43-66(84(132)114-74)110-78(126)59(27-29-70(119)120)103-85(133)67-21-17-31-115(67)89(137)63(35-51-22-24-54(116)25-23-51)108-75(123)49(9)100-69(118)39-92)83(131)105-61(37-53-41-96-44-99-53)82(130)113-72(46(4)5)86(134)101-50(10)76(124)102-57(20-16-30-97-91(94)95)79(127)112-73(47(6)7)87(135)104-58(26-28-68(93)117)77(125)109-64(90(138)139)36-52-40-98-56-19-13-12-18-55(52)56/h12-15,18-19,22-25,40-41,44-50,57-67,72-74,98,116H,11,16-17,20-21,26-39,42-43,92H2,1-10H3,(H2,93,117)(H,96,99)(H,100,118)(H,101,134)(H,102,124)(H,103,133)(H,104,135)(H,105,131)(H,106,128)(H,107,136)(H,108,123)(H,109,125)(H,110,126)(H,111,129)(H,112,127)(H,113,130)(H,114,132)(H,119,120)(H,121,122)(H,138,139)(H4,94,95,97)/b15-14-/t48-,49-,50-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-,74-/m0/s1

Standard InChI Key:  XMYHHQWPEGPFBW-IAVNFUQZSA-N

Molfile:  

 
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115117  1  0
114118  1  0
118119  1  0
119121  1  0
121120  2  0
119122  1  1
122123  1  0
123124  1  0
124125  2  0
124126  1  0
121127  1  0
127128  1  0
128130  1  0
130129  2  0
128131  1  6
131133  1  0
132133  2  0
134132  1  0
133135  1  0
136134  1  0
135136  2  0
136137  1  0
137138  2  0
138139  1  0
139140  2  0
140135  1  0
130141  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5205469

   ---

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: 2012.35

Molecular Weight (Monoisotopic): 2010.9444

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