N-((6-bromobenzo[b]selenophen-2-yl)methyl)cyclooctanamine

ID: ALA5279106

Max Phase: Preclinical

Molecular Formula: C17H22BrNSe

Molecular Weight: 399.23

Names and Identifiers

Canonical SMILES:  Brc1ccc2cc(CNC3CCCCCCC3)[se]c2c1

Standard InChI:  InChI=1S/C17H22BrNSe/c18-14-9-8-13-10-16(20-17(13)11-14)12-19-15-6-4-2-1-3-5-7-15/h8-11,15,19H,1-7,12H2

Standard InChI Key:  GKNGVXPGSFQMKE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -3.8317   -0.3381    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838    0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838    0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -0.1844    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   -0.4052    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936    1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -0.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   -0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461    0.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145    0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   -0.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428   -1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  4  3  2  0
  4  5  1  0
  6  5  2  0
  7  6  1  0
  7  8  1  0
  5  9  1  0
  9  8  2  0
  8 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
 17 18  1  0
 18 19  1  0
 12 19  1  0
  2 20  2  0
 20  6  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5279106

   ---

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: 399.23

Molecular Weight (Monoisotopic): 399.0101

AlogP: ┄

#Rotatable Bonds: ┄

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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