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

Names and Identifiers

Canonical SMILES: FC(F)(F)c1ccc2cc(CNC3CCCCCCC3)[se]c2c1

Standard InChI: InChI=1S/C18H22F3NSe/c19-18(20,21)14-9-8-13-10-16(23-17(13)11-14)12-22-15-6-4-2-1-3-5-7-15/h8-11,15,22H,1-7,12H2

Standard InChI Key: YLTXWXYLGSRRPV-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.4720   -0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563    0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402    1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240    0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240    0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -0.1845    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   -0.0454    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    1.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -0.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   -0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    0.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702   -0.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   -1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366   -0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -1.1690    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915    0.0771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915   -0.7536    0.0000 F   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
  1 21  1  0
  1 22  1  0
  1 23  1  0
M  END

Alternative Forms

Parent:

ALA5284930
---

Associated Targets(non-human)

Mycobacterium tuberculosis variant bovis (1746 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 388.34	Molecular Weight (Monoisotopic): 389.0870	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