N-(6-Fluorobenzothiazol-2-yl)-4-chlorobenzamide

ID: ALA4553487

Cas Number: 392289-83-7

PubChem CID: 953540

Max Phase: Preclinical

Molecular Formula: C14H8ClFN2OS

Molecular Weight: 306.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc2ccc(F)cc2s1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C14H8ClFN2OS/c15-9-3-1-8(2-4-9)13(19)18-14-17-11-6-5-10(16)7-12(11)20-14/h1-7H,(H,17,18,19)

Standard InChI Key:  OUYQJFKJIPSUCO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.9372   -1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -2.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441   -2.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423   -1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3509   -1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557   -2.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -2.7391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131   -2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280   -1.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -2.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430   -2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6602   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386   -3.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0709   -3.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8874   -3.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2926   -2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8754   -2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -2.9032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1098   -2.7560    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
  2 19  1  0
 16 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4553487

   4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide

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: 306.75

Molecular Weight (Monoisotopic): 306.0030

AlogP: 4.34

#Rotatable Bonds: 2

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.24

CX Basic pKa: ┄

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -2.79

References

1. Zaldivar-Diez J, Li L, Garcia AM, Zhao WN, Medina-Menendez C, Haggarty SJ, Gil C, Morales AV, Martinez A..  (2020)  Benzothiazole-Based LRRK2 Inhibitors as Wnt Enhancers and Promoters of Oligodendrocytic Fate.,  63  (5): [PMID:31825616] [10.1021/acs.jmedchem.9b01752]

Source

Source(1):

• Scientific Literature