N-((1H-tetrazol-5-yl)methyl)-5-(N-(2-chloro-5-(trifluoromethyl)phenyl)sulfamoyl)-4-methylthiophene-2-carboxamide

ID: ALA4513955

PubChem CID: 155539057

Max Phase: Preclinical

Molecular Formula: C15H12ClF3N6O3S2

Molecular Weight: 480.88

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(C(=O)NCc2nnn[nH]2)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl

Standard InChI: InChI=1S/C15H12ClF3N6O3S2/c1-7-4-11(13(26)20-6-12-21-24-25-22-12)29-14(7)30(27,28)23-10-5-8(15(17,18)19)2-3-9(10)16/h2-5,23H,6H2,1H3,(H,20,26)(H,21,22,24,25)

Standard InChI Key: CAKRZHDTHGXAHW-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.4810  -18.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765  -18.2836    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675  -18.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479  -18.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468  -19.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548  -19.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645  -19.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617  -18.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530  -17.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506  -17.0699    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9546  -20.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468  -20.7501    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622  -20.7504    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468  -21.1562    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678  -17.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834  -17.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839  -17.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602  -18.1261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394  -17.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5593  -16.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8566  -17.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220  -16.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2657  -18.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2647  -16.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819  -16.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048  -15.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912  -16.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2641  -15.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2553  -14.9699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4770  -14.7263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  8 15  1  0
 15  2  1  0
  2 17  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 19 21  1  0
 16 22  1  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 27  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 480.88	Molecular Weight (Monoisotopic): 480.0053	AlogP: 2.97	#Rotatable Bonds: 6
Polar Surface Area: 129.73	Molecular Species: ACID	HBA: 7	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 9	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 4.11	CX Basic pKa: ┄	CX LogP: 2.66	CX LogD: 0.85
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.50	Np Likeness Score: -2.50

References

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N-((1H-tetrazol-5-yl)methyl)-5-(N-(2-chloro-5-(trifluoromethyl)phenyl)sulfamoyl)-4-methylthiophene-2-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source