5-(5-(2,3-dihydroxy-3-methylbutyl)-6-hydroxybenzofuran-2-yl)benzene-1,3-diol

ID: ALA3397399

Chembl Id: CHEMBL3397399

PubChem CID: 42605183

Max Phase: Preclinical

Molecular Formula: C19H20O6

Molecular Weight: 344.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(O)C(O)Cc1cc2cc(-c3cc(O)cc(O)c3)oc2cc1O

Standard InChI:  InChI=1S/C19H20O6/c1-19(2,24)18(23)7-10-3-11-6-16(25-17(11)9-15(10)22)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-24H,7H2,1-2H3

Standard InChI Key:  TYECGXQALROZJT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3397399

   5-[5-(2,3-Dihydroxy-3-methylbutyl)-6-hydroxy-1-benzofuran-2-yl]benzene-1,3-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: 344.36

Molecular Weight (Monoisotopic): 344.1260

AlogP: 2.89

#Rotatable Bonds: 4

Polar Surface Area: 114.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.66

CX Basic pKa: ┄

CX LogP: 2.38

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: 1.59

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