N-cycloheptylbenzo[b]selenophene-2-carboxamide

ID: ALA5291342

Max Phase: Preclinical

Molecular Formula: C16H19NOSe

Molecular Weight: 320.29

Names and Identifiers

Canonical SMILES:  O=C(NC1CCCCCC1)c1cc2ccccc2[se]1

Standard InChI:  InChI=1S/C16H19NOSe/c18-16(17-13-8-3-1-2-4-9-13)15-11-12-7-5-6-10-14(12)19-15/h5-7,10-11,13H,1-4,8-9H2,(H,17,18)

Standard InChI Key:  BRRMNRYFZSYQOE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.4790    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939   -0.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    0.3103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539   -1.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8618    0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8618   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0759    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   -2.5778   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  7  1  0
  1  8  1  0
  9  8  1  0
  9 10  2  0
 11  9  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 15 11  1  0
 16 14  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 19 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5291342

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 320.29

Molecular Weight (Monoisotopic): 321.0632

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Tan YJ, Li M, Gunawan GA, Nyantakyi SA, Dick T, Go ML, Lam Y..  (2021)  Amide-Amine Replacement in Indole-2-carboxamides Yields Potent Mycobactericidal Agents with Improved Water Solubility.,  12  (5.0): [PMID:34055215] [10.1021/acsmedchemlett.0c00588]

Source

Source(1):

• Scientific Literature