SID124398543

ID: ALA2145423

PubChem CID: 53257132

Max Phase: Preclinical

Molecular Formula: C23H21F6N5S

Molecular Weight: 513.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)nc(NC(=S)N2CCN(c3cc(C(F)(F)F)nc4ccc(C(F)(F)F)cc34)CC2)c1

Standard InChI:  InChI=1S/C23H21F6N5S/c1-13-9-14(2)30-20(10-13)32-21(35)34-7-5-33(6-8-34)18-12-19(23(27,28)29)31-17-4-3-15(11-16(17)18)22(24,25)26/h3-4,9-12H,5-8H2,1-2H3,(H,30,32,35)

Standard InChI Key:  BNDBWSREIIFTBN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.4290   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  2  0
  2 20  1  0
  3 20  1  0
  4 20  1  0
  5 22  1  0
  6 22  1  0
  7 22  1  0
  8 14  1  0
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 14 17  1  0
 15 21  1  0
 16 17  2  0
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 18 19  2  0
 19 22  1  0
 19 23  1  0
 21 23  2  0
 24 26  1  0
 25 27  1  0
 29 30  1  0
 30 32  2  0
 31 33  2  0
 31 34  1  0
 32 33  1  0
 32 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2145423

   4-[2,6-bis(trifluoromethyl)quinolin-4-yl]-N-(4,6-dimethylpyridin-2-yl)piperazine-1-carbothioamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 513.51

Molecular Weight (Monoisotopic): 513.1422

AlogP: 5.80

#Rotatable Bonds: 2

Polar Surface Area: 44.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.72

CX LogP: 6.27

CX LogD: 6.27

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.64

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays