Keioside

ID: ALA4536358

Chembl Id: CHEMBL4536358

Cas Number: 62249-59-6

PubChem CID: 5487249

Max Phase: Preclinical

Molecular Formula: C28H32O16

Molecular Weight: 624.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O

Standard InChI:  InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27+,28-/m0/s1

Standard InChI Key:  UIDGLYUNOUKLBM-ZLADREHTSA-N

Alternative Forms

1. Parent:

   

   ALA4536358

   Isorhamnetin 3-O-alpha-rhamnopyranosyl-(1-2)-beta-galactopyranoside

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: 624.55

Molecular Weight (Monoisotopic): 624.1690

AlogP: -1.38

#Rotatable Bonds: 7

Polar Surface Area: 258.43

Molecular Species: ACID

HBA: 16

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.37

CX Basic pKa:

CX LogP: -0.72

CX LogD: -1.86

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: 1.93

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