ID: ALA5276549

Max Phase: Preclinical

Molecular Formula: C111H178N40O20

Molecular Weight: 2392.90

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](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/C111H178N40O20/c1-13-61(6)84-98(167)148-85(109(8,9)10)99(168)142-78(54-81(153)154)94(163)150-110(11,42-22-16-14-15-17-23-43-111(12,102(171)147-84)149-93(162)75(40-29-49-131-108(123)124)139-95(164)80-41-30-50-151(80)100(169)79(52-64-56-133-69-34-21-19-32-67(64)69)143-89(158)72(37-26-46-128-105(117)118)137-87(156)71(135-62(7)152)36-25-45-127-104(115)116)101(170)144-77(53-65-57-125-58-134-65)92(161)146-82(59(2)3)96(165)140-73(38-27-47-129-106(119)120)88(157)138-74(39-28-48-130-107(121)122)90(159)145-83(60(4)5)97(166)141-76(51-63-55-132-68-33-20-18-31-66(63)68)91(160)136-70(86(112)155)35-24-44-126-103(113)114/h14-15,18-21,31-34,55-61,70-80,82-85,132-133H,13,16-17,22-30,35-54H2,1-12H3,(H2,112,155)(H,125,134)(H,135,152)(H,136,160)(H,137,156)(H,138,157)(H,139,164)(H,140,165)(H,141,166)(H,142,168)(H,143,158)(H,144,170)(H,145,159)(H,146,161)(H,147,171)(H,148,167)(H,149,162)(H,150,163)(H,153,154)(H4,113,114,126)(H4,115,116,127)(H4,117,118,128)(H4,119,120,129)(H4,121,122,130)(H4,123,124,131)/b15-14+/t61-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,82-,83-,84+,85+,110+,111+/m0/s1

Standard InChI Key:  FBPLJGUEIUVSOO-OLKTYZICSA-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: 2392.90

Molecular Weight (Monoisotopic): 2391.4141

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