Pallidol

ID: ALA4538773

PubChem CID: 155549180

Max Phase: Preclinical

Molecular Formula: C28H22O6

Molecular Weight: 454.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1ccc([C@@H]2c3cc(O)cc(O)c3[C@H]3[C@H](c4ccc(O)cc4)c4cc(O)cc(O)c4[C@@H]23)cc1

Standard InChI:  InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-19-9-17(31)11-21(33)25(19)28-24(14-3-7-16(30)8-4-14)20-10-18(32)12-22(34)26(20)27(23)28/h1-12,23-24,27-34H/t23-,24-,27-,28-/m1/s1

Standard InChI Key:  FNDQTDQVYBBBQY-NFFAYCCRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4538773

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

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: 5.08

#Rotatable Bonds: 2

Polar Surface Area: 121.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.11

CX Basic pKa: ┄

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: 0.78

References

1. Nagumo M, Ninomiya M, Oshima N, Itoh T, Tanaka K, Nishina A, Koketsu M..  (2019)  Comparative analysis of stilbene and benzofuran neolignan derivatives as acetylcholinesterase inhibitors with neuroprotective and anti-inflammatory activities.,  29  (17): [PMID:31350127] [10.1016/j.bmcl.2019.07.026]

Source

Source(1):

• Scientific Literature