ID: ALA3585679

Max Phase: Preclinical

Molecular Formula: C22H16O5

Molecular Weight: 360.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1c(-c2ccc(O)cc2)ccc(CO)c1C#Cc1ccc(O)cc1

Standard InChI:  InChI=1S/C22H16O5/c23-13-16-6-12-19(15-4-9-18(25)10-5-15)21(22(26)27)20(16)11-3-14-1-7-17(24)8-2-14/h1-2,4-10,12,23-25H,13H2,(H,26,27)

Standard InChI Key:  VBLCSEMPFRLYCH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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: 360.37

Molecular Weight (Monoisotopic): 360.0998

AlogP: 3.36

#Rotatable Bonds: 3

Polar Surface Area: 97.99

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.96

CX Basic pKa:

CX LogP: 4.02

CX LogD: 0.54

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: 0.14

References

1. Nguyen PH, Ji DJ, Han YR, Choi JS, Rhyu DY, Min BS, Woo MH..  (2015)  Selaginellin and biflavonoids as protein tyrosine phosphatase 1B inhibitors from Selaginella tamariscina and their glucose uptake stimulatory effects.,  23  (13): [PMID:25907369] [10.1016/j.bmc.2015.04.007]

2. Wang CG, Yao WN, Zhang B, Hua J, Liang D, Wang HS..  (2018)  Lung cancer and matrix metalloproteinases inhibitors of polyphenols from Selaginella tamariscina with suppression activity of migration.,  28  (14): [PMID:29921475] [10.1016/j.bmcl.2018.06.024]

Source

Source(1):

• Scientific Literature