ID: ALA3358805

Max Phase: Preclinical

Molecular Formula: C25H28O5

Molecular Weight: 408.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCc1cc(C2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)c(O)cc1O

Standard InChI:  InChI=1S/C25H28O5/c1-14(2)5-7-16-11-19(22(28)12-21(16)27)24-13-23(29)18-9-10-20(26)17(25(18)30-24)8-6-15(3)4/h5-6,9-12,24,26-28H,7-8,13H2,1-4H3

Standard InChI Key:  LCPLIOQWSCIPTN-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: 408.49

Molecular Weight (Monoisotopic): 408.1937

AlogP: 5.53

#Rotatable Bonds: 5

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.59

CX Basic pKa:

CX LogP: 5.64

CX LogD: 5.42

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: 2.04

References

1. Yoo H, Chae HS, Kim YM, Kang M, Ryu KH, Ahn HC, Yoon KD, Chin YW, Kim J..  (2014)  Flavonoids and arylbenzofurans from the rhizomes and roots of Sophora tonkinensis with IL-6 production inhibitory activity.,  24  (24): [PMID:25467151] [10.1016/j.bmcl.2014.10.077]

Source

Source(1):

• Scientific Literature