N-Butyl-6-nitrobenzo[d]thiazol-2-amine

ID: ALA4790129

PubChem CID: 55386991

Max Phase: Preclinical

Molecular Formula: C11H13N3O2S

Molecular Weight: 251.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCNc1nc2ccc([N+](=O)[O-])cc2s1

Standard InChI:  InChI=1S/C11H13N3O2S/c1-2-3-6-12-11-13-9-5-4-8(14(15)16)7-10(9)17-11/h4-5,7H,2-3,6H2,1H3,(H,12,13)

Standard InChI Key:  COXBSNLKKNOHRN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   31.0105  -24.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0094  -25.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7242  -25.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7225  -24.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4378  -24.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4380  -25.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2285  -25.5044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7168  -24.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2281  -24.1598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.5410  -24.8344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9556  -24.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7806  -24.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1953  -23.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0203  -23.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2953  -24.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5809  -24.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2951  -23.1834    0.0000 O   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  2  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  2  0
 15 17  1  0
  1 15  1  0
M  CHG  2  15   1  17  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4790129

   N-butyl-6-nitro-1,3-benzothiazol-2-amine

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: 251.31

Molecular Weight (Monoisotopic): 251.0728

AlogP: 3.42

#Rotatable Bonds: 5

Polar Surface Area: 68.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.56

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.50

Np Likeness Score: -2.61

References

1. Benchekroun M,Ermolenko L,Tran MQ,Vagneux A,Nedev H,Delehouzé C,Souab M,Baratte B,Josselin B,Iorga BI,Ruchaud S,Bach S,Al-Mourabit A.  (2020)  Discovery of simplified benzazole fragments derived from the marine benzosceptrin B as necroptosis inhibitors involving the receptor interacting protein Kinase-1.,  201  [PMID:32659605] [10.1016/j.ejmech.2020.112337]

Source

Source(1):

• Scientific Literature