N-(3-chloro-4-methylphenyl)-2-(2,6-dinitro-4-(trifluoromethyl)phenyl)hydrazine-1-carbothioamide

ID: ALA5209443

Cas Number: 436133-68-5

PubChem CID: 3827663

Product Number: K423962, Order Now?

Max Phase: Preclinical

Molecular Formula: C15H11ClF3N5O4S

Molecular Weight: 449.80

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=S)NNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1Cl

Standard InChI:  InChI=1S/C15H11ClF3N5O4S/c1-7-2-3-9(6-10(7)16)20-14(29)22-21-13-11(23(25)26)4-8(15(17,18)19)5-12(13)24(27)28/h2-6,21H,1H3,(H2,20,22,29)

Standard InChI Key:  KSJVAYBCXSURMQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -3.5554    0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438    1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438    2.2610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234   -0.2032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.2032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    0.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -1.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -1.4394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -2.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555   -1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670   -1.0248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555   -2.2574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670   -1.8465    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    1.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    1.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    1.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    1.0291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 13 12  2  0
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 18 19  2  0
 18 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 13 25  1  0
 25 26  2  0
 25 27  1  0
  9 28  2  0
  1 29  1  0
M  CHG  4  18   1  20  -1  25   1  27  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5209443

   Kobe0065

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: 449.80

Molecular Weight (Monoisotopic): 449.0172

AlogP: 4.80

#Rotatable Bonds: 5

Polar Surface Area: 122.37

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.23

CX Basic pKa: ┄

CX LogP: 6.39

CX LogD: 6.39

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.34

Np Likeness Score: -2.05

References

1. Korzeniecki C, Priefer R..  (2021)  Targeting KRAS mutant cancers by preventing signaling transduction in the MAPK pathway.,  211  [PMID:33228976] [10.1016/j.ejmech.2020.113006]

2. Fan G, Lou L, Song Z, Zhang X, Xiong XF..  (2021)  Targeting mutated GTPase KRAS in tumor therapies.,  226  [PMID:34520956] [10.1016/j.ejmech.2021.113816]

Source

Source(1):

• Scientific Literature