(2S,2'S)-(4,9-dihydroxy-2,6,7,11-tetramethoxy-3,10-dioxo-3,10-dihydroperylene-1,12-diyl)bis(propane-2,1-diyl) bis(2,4-dihydroxy-6-methylbenzoate)

ID: ALA5192638

Chembl Id: CHEMBL5192638

PubChem CID: 168289151

Max Phase: Preclinical

Molecular Formula: C46H42O16

Molecular Weight: 850.83

Names and Identifiers

Canonical SMILES:  COc1c(C[C@H](C)OC(=O)c2c(C)cc(O)cc2O)c2c3c(C[C@H](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/t19-,20-/m0/s1

Standard InChI Key:  NBLJCYXDMJFFLD-PMACEKPBSA-N

Alternative Forms

1. Parent:

   

   ALA5192638

   ---

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

Calculated 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. McCoy MA, Spicer D, Wells N, Hoogewijs K, Fiedler M, Baud MGJ..  (2022)  Biophysical Survey of Small-Molecule β-Catenin Inhibitors: A Cautionary Tale.,  65  (10.0): [PMID:35581674] [10.1021/acs.jmedchem.2c00228]

Source

Source(1):

• Scientific Literature