N-(benzo[b]selenophen-2-ylmethyl)cyclohexanamine

ID: ALA5279496

Max Phase: Preclinical

Molecular Formula: C15H19NSe

Molecular Weight: 292.28

Names and Identifiers

Canonical SMILES:  c1ccc2[se]c(CNC3CCCCC3)cc2c1

Standard InChI:  InChI=1S/C15H19NSe/c1-2-7-13(8-3-1)16-11-14-10-12-6-4-5-9-15(12)17-14/h4-6,9-10,13,16H,1-3,7-8,11H2

Standard InChI Key:  PFYKGIBWRJKSNV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.4961    1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961   -0.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -0.3673    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   -0.5026    0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -0.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585   -0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707   -1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  6  5  1  0
  6  7  1  0
  8  7  2  0
  5  9  2  0
  9  8  1  0
  1  9  1  0
  7 10  1  0
 10 11  1  0
 12 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5279496

   ---

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: 292.28

Molecular Weight (Monoisotopic): 293.0683

AlogP: ┄

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HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

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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