4'-hydroxy-4-(hydroxymethyl)-3-[(4-hydroxyphenyl)ethynyl]biphenyl-2-carboxylic acid

ID: ALA3585679

Chembl Id: CHEMBL3585679

PubChem CID: 122179777

Max Phase: Preclinical

Molecular Formula: C22H16O5

Molecular Weight: 360.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1c(-c2ccc(O)cc2)ccc(CO)c1C#Cc1ccc(O)cc1

Standard InChI:  InChI=1S/C22H16O5/c23-13-16-6-12-19(15-4-9-18(25)10-5-15)21(22(26)27)20(16)11-3-14-1-7-17(24)8-2-14/h1-2,4-10,12,23-25H,13H2,(H,26,27)

Standard InChI Key:  VBLCSEMPFRLYCH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3585679

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Molecule Features

Natural Product: No

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: 360.37

Molecular Weight (Monoisotopic): 360.0998

AlogP: 3.36

#Rotatable Bonds: 3

Polar Surface Area: 97.99

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.96

CX Basic pKa: ┄

CX LogP: 4.02

CX LogD: 0.54

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: 0.14

References

1. Nguyen PH, Ji DJ, Han YR, Choi JS, Rhyu DY, Min BS, Woo MH..  (2015)  Selaginellin and biflavonoids as protein tyrosine phosphatase 1B inhibitors from Selaginella tamariscina and their glucose uptake stimulatory effects.,  23  (13): [PMID:25907369] [10.1016/j.bmc.2015.04.007]

2. Wang CG, Yao WN, Zhang B, Hua J, Liang D, Wang HS..  (2018)  Lung cancer and matrix metalloproteinases inhibitors of polyphenols from Selaginella tamariscina with suppression activity of migration.,  28  (14): [PMID:29921475] [10.1016/j.bmcl.2018.06.024]

Source

Source(1):

• Scientific Literature