5-(6-hydroxy-5-methoxy-4-(3-methylbut-2-enyl)benzofuran-2-yl)benzene-1,3-diol

ID: ALA3397400

Chembl Id: CHEMBL3397400

Cas Number: 1146113-27-0

PubChem CID: 42605185

Max Phase: Preclinical

Molecular Formula: C20H20O5

Molecular Weight: 340.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(O)cc2oc(-c3cc(O)cc(O)c3)cc2c1CC=C(C)C

Standard InChI:  InChI=1S/C20H20O5/c1-11(2)4-5-15-16-9-18(12-6-13(21)8-14(22)7-12)25-19(16)10-17(23)20(15)24-3/h4,6-10,21-23H,5H2,1-3H3

Standard InChI Key:  BILBQNGVYFSUOZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3397400

   Moracin T

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: 340.38

Molecular Weight (Monoisotopic): 340.1311

AlogP: 4.73

#Rotatable Bonds: 4

Polar Surface Area: 83.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.51

CX Basic pKa: ┄

CX LogP: 4.36

CX LogD: 4.33

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: 1.80

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