ID: ALA5205469

Max Phase: Preclinical

Molecular Formula: C91H134N24O24S2

Molecular Weight: 2012.35

Representations

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

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

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