ID: ALA2268880

Max Phase: Preclinical

Molecular Formula: C17H14O6

Molecular Weight: 314.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc(=O)c3c(O)cc(O)c(OC)c3o2)cc1

Standard InChI:  InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)14-8-12(19)15-11(18)7-13(20)16(22-2)17(15)23-14/h3-8,18,20H,1-2H3

Standard InChI Key:  MRQSJFKGZKPPNM-UHFFFAOYSA-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: 314.29

Molecular Weight (Monoisotopic): 314.0790

AlogP: 2.89

#Rotatable Bonds: 3

Polar Surface Area: 89.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.10

CX Basic pKa:

CX LogP: 2.69

CX LogD: 2.21

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: 1.27

References

1. Castillo L, Díaz M, González-Coloma A, Rossini C..  (2013)  Differential activity against aphid settling of flavones obtained from Clytostoma callistegioides (Bignoniaceae),  47  [10.1016/j.indcrop.2012.09.012]

2. Bian J, Li T, Weng T, Wang J, Chen Y, Li Z..  (2017)  Synthesis, evaluation and quantitative structure-activity relationship (QSAR) analysis of Wogonin derivatives as cytotoxic agents.,  27  (4): [PMID:28117202] [10.1016/j.bmcl.2016.12.076]

3. Wang J, Li T, Zhao T, Wu T, Liu C, Ding H, Li Z, Bian J..  (2019)  Design of wogonin-inspired selective cyclin-dependent kinase 9 (CDK9) inhibitors with potent in vitro and in vivo antitumor activity.,  178  [PMID:31238183] [10.1016/j.ejmech.2019.06.024]

Source

Source(1):

• Scientific Literature