N-(benzo[b]selenophen-2-ylmethyl)adamantan-1-amine

ID: ALA5284045

Max Phase: Preclinical

Molecular Formula: C19H23NSe

Molecular Weight: 344.36

Names and Identifiers

Canonical SMILES:  c1ccc2[se]c(CNC34CC5CC(CC(C5)C3)C4)cc2c1

Standard InChI:  InChI=1S/C19H23NSe/c1-2-4-18-16(3-1)8-17(21-18)12-20-19-9-13-5-14(10-19)7-15(6-13)11-19/h1-4,8,13-15,20H,5-7,9-12H2

Standard InChI Key:  BLUJLIIPVRXJEQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -2.4240    1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185   -0.2526    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   -0.4304    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185    1.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -0.2952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308   -0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551   -0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396    0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -1.2436    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
 17 18  1  0
 18 19  1  0
 12 19  1  0
 14 20  1  0
 18 20  1  0
 12 21  1  0
 16 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5284045

   ---

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: 344.36

Molecular Weight (Monoisotopic): 345.0996

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