2-((7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methoxy)tetrahydro-2H-pyran-3,4,5-triol

ID: ALA4514986

Chembl Id: CHEMBL4514986

PubChem CID: 14521038

Max Phase: Preclinical

Molecular Formula: C27H36O12

Molecular Weight: 552.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C2c3c(cc(OC)c(O)c3OC)CC(CO)C2COC2OCC(O)C(O)C2O)cc(OC)c1O

Standard InChI:  InChI=1S/C27H36O12/c1-34-17-7-13(8-18(35-2)23(17)31)20-15(10-38-27-25(33)22(30)16(29)11-39-27)14(9-28)5-12-6-19(36-3)24(32)26(37-4)21(12)20/h6-8,14-16,20,22,25,27-33H,5,9-11H2,1-4H3

Standard InChI Key:  GWDZRGQRNHELQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4514986

   Lyoniside

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 552.57

Molecular Weight (Monoisotopic): 552.2207

AlogP: 0.50

#Rotatable Bonds: 9

Polar Surface Area: 176.76

Molecular Species: NEUTRAL

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.24

CX Basic pKa:

CX LogP: 0.32

CX LogD: 0.32

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: 1.95

References

1.  (2017)  Synaptojanin-2 inhibitors for use in the treatment of cancer, 

2.  (2015)  Synaptojanin-2 inhibitors and uses thereof, 

3.  (2017)  Methods of preventing tumor metastasis, treating and prognosing cancer and identifying agents which are putative metastasis inhibitors, 

Source

Source(1):

• Patent Bioactivity Data