ID: ALA5275939

Max Phase: Preclinical

Molecular Formula: C110H174N38O21

Molecular Weight: 2364.85

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](CCCNC(=N)N)NC(C)=O)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(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)(C)C)NC1=O

Standard InChI:  InChI=1S/C110H174N38O21/c1-13-60(6)84-98(165)145-85(108(8,9)10)99(166)139-77(53-81(151)152)94(161)147-109(11,42-22-16-14-15-17-23-43-110(12,102(169)144-84)146-93(160)74(40-41-80(111)150)136-95(162)79-39-29-49-148(79)100(167)78(51-63-55-130-68-33-21-19-31-66(63)68)140-89(156)71(36-26-46-126-105(117)118)134-87(154)70(132-61(7)149)35-25-45-125-104(115)116)101(168)141-76(52-64-56-123-57-131-64)92(159)143-82(58(2)3)96(163)137-72(37-27-47-127-106(119)120)88(155)135-73(38-28-48-128-107(121)122)90(157)142-83(59(4)5)97(164)138-75(50-62-54-129-67-32-20-18-30-65(62)67)91(158)133-69(86(112)153)34-24-44-124-103(113)114/h14-15,18-21,30-33,54-60,69-79,82-85,129-130H,13,16-17,22-29,34-53H2,1-12H3,(H2,111,150)(H2,112,153)(H,123,131)(H,132,149)(H,133,158)(H,134,154)(H,135,155)(H,136,162)(H,137,163)(H,138,164)(H,139,166)(H,140,156)(H,141,168)(H,142,157)(H,143,159)(H,144,169)(H,145,165)(H,146,160)(H,147,161)(H,151,152)(H4,113,114,124)(H4,115,116,125)(H4,117,118,126)(H4,119,120,127)(H4,121,122,128)/b15-14+/t60-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,82-,83-,84+,85+,109+,110+/m0/s1

Standard InChI Key:  MQZAAFQTELBCAI-GDKZHRICSA-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: 2364.85

Molecular Weight (Monoisotopic): 2363.3716

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. Liu Z, Wang P, Wold EA, Song Q, Zhao C, Wang C, Zhou J..  (2021)  Small-Molecule Inhibitors Targeting the Canonical WNT Signaling Pathway for the Treatment of Cancer.,  64  (8.0): [PMID:33822624] [10.1021/acs.jmedchem.0c01799]

Source

Source(1):

• Scientific Literature