ID: ALA2397075

Max Phase: Preclinical

Molecular Formula: C46H42O16

Molecular Weight: 850.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(CC(C)OC(=O)c2c(C)cc(O)cc2O)c2c3c(CC(C)OC(=O)c4c(C)cc(O)cc4O)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43

Standard InChI:  InChI=1S/C46H42O16/c1-17-9-21(47)13-25(49)31(17)45(55)61-19(3)11-23-33-34-24(12-20(4)62-46(56)32-18(2)10-22(48)14-26(32)50)44(60-8)42(54)36-28(52)16-30(58-6)38(40(34)36)37-29(57-5)15-27(51)35(39(33)37)41(53)43(23)59-7/h9-10,13-16,19-20,47-52H,11-12H2,1-8H3

Standard InChI Key:  NBLJCYXDMJFFLD-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 850.83

Molecular Weight (Monoisotopic): 850.2473

AlogP: 6.36

#Rotatable Bonds: 12

Polar Surface Area: 245.04

Molecular Species: ACID

HBA: 16

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 6.46

CX Basic pKa: 3.19

CX LogP: 9.50

CX LogD: 8.04

Aromatic Rings: 7

Heavy Atoms: 62

QED Weighted: 0.04

Np Likeness Score: 0.75

References

1. Hahne G, Grossmann TN..  (2013)  Direct targeting of β-catenin: Inhibition of protein-protein interactions for the inactivation of Wnt signaling.,  21  (14): [PMID:23566764] [10.1016/j.bmc.2013.02.050]

2. Radwan AA, Al-Mohanna F, Alanazi FK, Manogaran PS, Al-Dhfyan A..  (2016)  Target β-catenin/CD44/Nanog axis in colon cancer cells by certain N'-(2-oxoindolin-3-ylidene)-2-(benzyloxy)benzohydrazides.,  26  (7): [PMID:26944615] [10.1016/j.bmcl.2016.02.064]

Source

Source(1):

• Scientific Literature