2-(benzyloxy)-5-(2-(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)thiazol-4-yl)benzamide

ID: ALA1270078

Chembl Id: CHEMBL1270078

PubChem CID: 3146904

Max Phase: Preclinical

Molecular Formula: C25H20N2O4S

Molecular Weight: 444.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1cc(-c2csc(C3COc4ccccc4O3)n2)ccc1OCc1ccccc1

Standard InChI:  InChI=1S/C25H20N2O4S/c26-24(28)18-12-17(10-11-20(18)29-13-16-6-2-1-3-7-16)19-15-32-25(27-19)23-14-30-21-8-4-5-9-22(21)31-23/h1-12,15,23H,13-14H2,(H2,26,28)

Standard InChI Key:  YNHSRUGJLDWTIA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1270078

   2-(Benzyloxy)-5-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiazol-4-yl]benzamide

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: 444.51

Molecular Weight (Monoisotopic): 444.1144

AlogP: 5.00

#Rotatable Bonds: 6

Polar Surface Area: 83.67

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.53

CX Basic pKa: 0.76

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -0.60

References

1. Choi H, Lee Y, Park H, Oh DS..  (2010)  Discovery of the inhibitors of tumor necrosis factor alpha with structure-based virtual screening.,  20  (21): [PMID:20850306] [10.1016/j.bmcl.2010.08.116]

Source

Source(1):

• Scientific Literature