2-(biphenyl-4-yloxy)-N-(6-methoxybenzo[d]thiazol-2-yl)acetamide

ID: ALA2289493

Chembl Id: CHEMBL2289493

PubChem CID: 1188885

Max Phase: Preclinical

Molecular Formula: C22H18N2O3S

Molecular Weight: 390.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2nc(NC(=O)COc3ccc(-c4ccccc4)cc3)sc2c1

Standard InChI:  InChI=1S/C22H18N2O3S/c1-26-18-11-12-19-20(13-18)28-22(23-19)24-21(25)14-27-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,23,24,25)

Standard InChI Key:  PUQXTGLDPPAUDX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289493

   N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)acetamide

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: 390.46

Molecular Weight (Monoisotopic): 390.1038

AlogP: 4.99

#Rotatable Bonds: 6

Polar Surface Area: 60.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.64

CX Basic pKa: ┄

CX LogP: 5.04

CX LogD: 4.86

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.83

References

1. Witschel M, Röhl F, Niggeweg R, Newton T..  (2013)  In search of new herbicidal inhibitors of the non-mevalonate pathway.,  69  (5): [PMID:23471898] [10.1002/ps.3479]

Source

Source(1):

• Scientific Literature