3,4-dihydroxyphenethyl 2-(3,4-dihydroxyphenyl)acetate

ID: ALA2031675

Chembl Id: CHEMBL2031675

PubChem CID: 60168275

Max Phase: Preclinical

Molecular Formula: C16H16O6

Molecular Weight: 304.30

Molecule Type: Small molecule

Names and Identifiers

Synonyms: blapsin A | blapsin A|CHEMBL2031675|BDBM50383920

Canonical SMILES:  O=C(Cc1ccc(O)c(O)c1)OCCc1ccc(O)c(O)c1

Standard InChI:  InChI=1S/C16H16O6/c17-12-3-1-10(7-14(12)19)5-6-22-16(21)9-11-2-4-13(18)15(20)8-11/h1-4,7-8,17-20H,5-6,9H2

Standard InChI Key:  DXMUHVKMWHWKJE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2031675

   BLAPSIN A

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: 304.30

Molecular Weight (Monoisotopic): 304.0947

AlogP: 1.84

#Rotatable Bonds: 5

Polar Surface Area: 107.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.97

CX Basic pKa: ┄

CX LogP: 2.56

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.50

Np Likeness Score: 0.35

References

1. Yan YM, Dai HQ, Du Y, Schneider B, Guo H, Li DP, Zhang LX, Fu H, Dong XP, Cheng YX..  (2012)  Identification of blapsins A and B as potent small-molecule 14-3-3 inhibitors from the insect Blaps japanensis.,  22  (12): [PMID:22578460] [10.1016/j.bmcl.2012.04.027]

2. Liao Y,Ye Y,Li S,Zhuang Y,Chen L,Chen J,Cui Z,Huo L,Liu S,Song G.  (2020)  Synthesis and SARs of dopamine derivatives as potential inhibitors of influenza virus PA endonuclease.,  189  [PMID:31954881] [10.1016/j.ejmech.2020.112048]

Source

Source(1):

• Scientific Literature