ID: ALA5178667

Max Phase: Preclinical

Molecular Formula: C109H175N39O20

Molecular Weight: 2351.85

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@](C)(NC(=O)[C@H](CCCNC(=N)N)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/C109H175N39O20/c1-11-61(8)84-97(163)139-75(49-58(2)3)89(155)138-78(53-81(149)150)93(159)147-108(9,40-20-14-12-13-15-21-41-109(10,101(168)145-84)146-92(158)73(37-26-46-128-106(119)120)135-94(160)80-39-28-48-148(80)98(164)79(51-63-55-131-69-33-19-17-30-66(63)69)141-87(153)70(34-23-43-125-103(113)114)133-85(151)67(110)31-22-42-124-102(111)112)100(167)142-77(52-64-56-123-57-132-64)91(157)144-82(59(4)5)95(161)136-71(35-24-44-126-104(115)116)86(152)134-72(36-25-45-127-105(117)118)88(154)143-83(60(6)7)96(162)140-76(50-62-54-130-68-32-18-16-29-65(62)68)90(156)137-74(99(165)166)38-27-47-129-107(121)122/h12-13,16-19,29-30,32-33,54-61,67,70-80,82-84,130-131H,11,14-15,20-28,31,34-53,110H2,1-10H3,(H,123,132)(H,133,151)(H,134,152)(H,135,160)(H,136,161)(H,137,156)(H,138,155)(H,139,163)(H,140,162)(H,141,153)(H,142,167)(H,143,154)(H,144,157)(H,145,168)(H,146,158)(H,147,159)(H,149,150)(H,165,166)(H4,111,112,124)(H4,113,114,125)(H4,115,116,126)(H4,117,118,127)(H4,119,120,128)(H4,121,122,129)/b13-12-/t61-,67-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,82-,83-,84-,108-,109-/m0/s1

Standard InChI Key:  ZRARYABZGJHTRV-QKIITFELSA-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: 2351.85

Molecular Weight (Monoisotopic): 2350.3876

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