(Z)-2-(3,5-dihydroxyphenyl)-8-methyl-7,8-dihydrobenzofuro[6,7-b]oxepine-5,8-diol

ID: ALA3397401

Chembl Id: CHEMBL3397401

PubChem CID: 42605311

Max Phase: Preclinical

Molecular Formula: C19H16O6

Molecular Weight: 340.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(O)C=Cc2c(c(O)cc3cc(-c4cc(O)cc(O)c4)oc23)OC1

Standard InChI:  InChI=1S/C19H16O6/c1-19(23)3-2-14-17-11(6-15(22)18(14)24-9-19)7-16(25-17)10-4-12(20)8-13(21)5-10/h2-8,20-23H,9H2,1H3

Standard InChI Key:  ZSPJQWURBDGIJH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3397401

   2-(3,5-dihydroxyphenyl)-8-methyl-7H-furo[2,3-g][1]benzoxepine-5,8-diol

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

Calculated Properties

Molecular Weight: 340.33

Molecular Weight (Monoisotopic): 340.0947

AlogP: 3.37

#Rotatable Bonds: 1

Polar Surface Area: 103.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.64

CX Basic pKa: ┄

CX LogP: 2.64

CX LogD: 2.62

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: 2.02

References

1. Naik R, Harmalkar DS, Xu X, Jang K, Lee K..  (2015)  Bioactive benzofuran derivatives: moracins A-Z in medicinal chemistry.,  90  [PMID:25461329] [10.1016/j.ejmech.2014.11.047]

Source

Source(1):

• Scientific Literature