ID: ALA562562

Max Phase: Preclinical

Molecular Formula: C23H28O10

Molecular Weight: 464.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CCc2c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(C)=O)ccc1O

Standard InChI:  InChI=1S/C23H28O10/c1-11(25)19-13(5-3-12-4-6-15(27)17(9-12)31-2)14(26)7-8-16(19)32-23-22(30)21(29)20(28)18(10-24)33-23/h4,6-9,18,20-24,26-30H,3,5,10H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1

Standard InChI Key:  YRCZOJOYJCLBDV-DODNOZFWSA-N

Molecule Features

Natural Product: Yes

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: 464.47

Molecular Weight (Monoisotopic): 464.1682

AlogP: 0.27

#Rotatable Bonds: 8

Polar Surface Area: 166.14

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.45

CX Basic pKa:

CX LogP: 0.73

CX LogD: 0.73

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: 1.50

References

1. Wang Y, Edrada-Ebel R, Tsevegsuren N, Sendker J, Braun M, Wray V, Lin W, Proksch P..  (2009)  Dihydrostilbene derivatives from the Mongolian medicinal plant Scorzonera radiata.,  72  (4): [PMID:19271716] [10.1021/np800782f]

2. Lindberg MF, Deau E, Arfwedson J, George N, George P, Alfonso P, Corrionero A, Meijer L..  (2023)  Comparative Efficacy and Selectivity of Pharmacological Inhibitors of DYRK and CLK Protein Kinases.,  66  (6): [PMID:36876904] [10.1021/acs.jmedchem.2c02068]

Source

Source(1):

• Scientific Literature