5-{6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)vinyl]-2,3-dihydrobenzofuran-3-yl}benzene-1,3-diol

ID: ALA5281685

Chembl Id: CHEMBL5281685

Max Phase: Preclinical

Molecular Formula: C28H22O6

Molecular Weight: 454.48

Names and Identifiers

Canonical SMILES:  Oc1ccc(/C=C/c2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2)C(c2ccc(O)cc2)O3)cc1

Standard InChI:  InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28?/m1/s1

Standard InChI Key:  FQWLMRXWKZGLFI-QMXRTTGVSA-N

Alternative Forms

1. Parent:

   

   ALA5281685

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 454.48

Molecular Weight (Monoisotopic): 454.1416

AlogP: 5.65

#Rotatable Bonds: 4

Polar Surface Area: 110.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.51

CX Basic pKa: ┄

CX LogP: 5.96

CX LogD: 5.93

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: 1.28

References

1. Tripathi AC, Upadhyay S, Paliwal S, Saraf SK..  (2018)  Privileged scaffolds as MAO inhibitors: Retrospect and prospects.,  145  [PMID:29335210] [10.1016/j.ejmech.2018.01.003]

Source

Source(1):

• Scientific Literature