ID: ALA5194459

Max Phase: Preclinical

Molecular Formula: C108H171N37O21

Molecular Weight: 2323.79

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)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](CCCNC(=N)N)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/C108H171N37O21/c1-11-60(8)84-97(161)136-74(48-57(2)3)89(153)135-77(52-81(147)148)93(157)144-107(9,40-20-14-12-13-15-21-41-108(10,101(166)142-84)143-92(156)72(38-39-80(110)146)132-94(158)79-37-27-47-145(79)98(162)78(50-62-54-128-68-32-19-17-29-65(62)68)138-87(151)69(33-23-43-123-103(113)114)130-85(149)66(109)30-22-42-122-102(111)112)100(165)139-76(51-63-55-121-56-129-63)91(155)141-82(58(4)5)95(159)133-70(34-24-44-124-104(115)116)86(150)131-71(35-25-45-125-105(117)118)88(152)140-83(59(6)7)96(160)137-75(49-61-53-127-67-31-18-16-28-64(61)67)90(154)134-73(99(163)164)36-26-46-126-106(119)120/h12-13,16-19,28-29,31-32,53-60,66,69-79,82-84,127-128H,11,14-15,20-27,30,33-52,109H2,1-10H3,(H2,110,146)(H,121,129)(H,130,149)(H,131,150)(H,132,158)(H,133,159)(H,134,154)(H,135,153)(H,136,161)(H,137,160)(H,138,151)(H,139,165)(H,140,152)(H,141,155)(H,142,166)(H,143,156)(H,144,157)(H,147,148)(H,163,164)(H4,111,112,122)(H4,113,114,123)(H4,115,116,124)(H4,117,118,125)(H4,119,120,126)/b13-12-/t60-,66-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,82-,83-,84-,107-,108-/m0/s1

Standard InChI Key:  LVUTUSXMQLXVAE-GUGPMROZSA-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: 2323.79

Molecular Weight (Monoisotopic): 2322.3450

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