3,4-Dibromo-5-(5-(4-(4-ethoxyphenoxy)phenyl)oxazol-2-yl)benzene-1,2-diol

ID: ALA4579238

Chembl Id: CHEMBL4579238

PubChem CID: 139593950

Max Phase: Preclinical

Molecular Formula: C23H17Br2NO5

Molecular Weight: 547.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4Br)o3)cc2)cc1

Standard InChI:  InChI=1S/C23H17Br2NO5/c1-2-29-14-7-9-16(10-8-14)30-15-5-3-13(4-6-15)19-12-26-23(31-19)17-11-18(27)22(28)21(25)20(17)24/h3-12,27-28H,2H2,1H3

Standard InChI Key:  MOHJRHPKFDUKBW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4579238

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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: 547.20

Molecular Weight (Monoisotopic): 544.9473

AlogP: 7.14

#Rotatable Bonds: 6

Polar Surface Area: 84.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.87

CX Basic pKa: 0.50

CX LogP: 6.14

CX LogD: 5.50

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.25

Np Likeness Score: -0.16

References

1. Li X, Xu Q, Li C, Luo J, Li X, Wang L, Jiang B, Shi D..  (2019)  Toward a treatment of diabesity: In vitro and in vivo evaluation of uncharged bromophenol derivatives as a new series of PTP1B inhibitors.,  166  [PMID:30711829] [10.1016/j.ejmech.2019.01.057]

Source

Source(1):

• Scientific Literature