ID: ALA5277399

Max Phase: Preclinical

Molecular Formula: C74H91N21O21

Molecular Weight: 1610.67

Representations

Canonical SMILES:  CN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]4CCn5cc(nn5)-c5cc(C(=O)O)cc(c5)C5=CN(CC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC4=O)NN5)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1

Standard InChI:  InChI=1S/C74H91N21O21/c1-92(2)42-12-15-45-56(31-42)116-57-32-43(93(3)4)13-16-46(57)64(45)44-14-11-38(30-47(44)73(114)115)66(106)78-23-7-5-6-10-58(96)82-49(9-8-24-79-74(76)77)69(109)86-50(18-20-62(101)102)70(110)87-51-21-25-94-36-54(88-90-94)39-27-40(29-41(28-39)72(112)113)55-37-95(91-89-55)26-22-52(71(111)85-48(65(75)105)17-19-61(99)100)83-59(97)34-81-68(108)53(33-63(103)104)84-60(98)35-80-67(51)107/h11-16,27-32,36-37,48-53,78H,5-10,17-26,33-35H2,1-4H3,(H20,75,76,77,79,80,81,82,83,84,85,86,87,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115)/t48-,49-,50-,51-,52-,53-/m0/s1

Standard InChI Key:  ATKUAGKPMXLEFZ-PEEMADJISA-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: 1610.67

Molecular Weight (Monoisotopic): 1609.6698

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