ID: ALA2312737

Max Phase: Preclinical

Molecular Formula: C21H20O11

Molecular Weight: 448.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12

Standard InChI:  InChI=1S/C21H20O11/c22-7-14-17(26)19(28)20(29)21(32-14)31-13-6-12-15(18(27)16(13)25)10(24)5-11(30-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17+,19+,20-,21-/m1/s1

Standard InChI Key:  VUGRLRAUZWGZJP-FLXYZCAYSA-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: 448.38

Molecular Weight (Monoisotopic): 448.1006

AlogP: -0.24

#Rotatable Bonds: 4

Polar Surface Area: 190.28

Molecular Species: NEUTRAL

HBA: 11

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.52

CX Basic pKa:

CX LogP: 0.14

CX LogD: -0.12

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: 2.02

References

1. Li NG, Shen MZ, Wang ZJ, Tang YP, Shi ZH, Fu YF, Shi QP, Tang H, Duan JA..  (2013)  Design, synthesis and biological evaluation of glucose-containing scutellarein derivatives as neuroprotective agents based on metabolic mechanism of scutellarin in vivo.,  23  (1): [PMID:23177255] [10.1016/j.bmcl.2012.11.002]

Source

Source(1):

• Scientific Literature