2-(1-(4-oxo-2-thioxo-3-(3-(trifluoromethyl)phenyl)imidazolidin-1-yl)ethyl)-1H-benzo[d]imidazole-7-carboxamide

ID: ALA5278111

Max Phase: Preclinical

Molecular Formula: C20H16F3N5O2S

Molecular Weight: 447.44

Names and Identifiers

Canonical SMILES:  CC(c1nc2cccc(C(N)=O)c2[nH]1)N1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=S

Standard InChI:  InChI=1S/C20H16F3N5O2S/c1-10(18-25-14-7-3-6-13(17(24)30)16(14)26-18)27-9-15(29)28(19(27)31)12-5-2-4-11(8-12)20(21,22)23/h2-8,10H,9H2,1H3,(H2,24,30)(H,25,26)

Standard InChI Key:  TUDSHWAWWDYCMO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -2.0922   -0.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    1.2650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5889    2.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3694   -0.1172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222   -1.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342    0.3800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3369   -1.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -1.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637   -2.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -2.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -0.1846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -1.0097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -1.7244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  1  0
 28 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5278111

   ---

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: 447.44

Molecular Weight (Monoisotopic): 447.0977

AlogP: 3.38

#Rotatable Bonds: 4

Polar Surface Area: 95.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.66

CX Basic pKa: 4.18

CX LogP: 2.93

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -1.37

References

1. Zhang J, Gao Y, Zhang Z, Zhao J, Jia W, Xia C, Wang F, Liu T..  (2022)  Multi-therapies Based on PARP Inhibition: Potential Therapeutic Approaches for Cancer Treatment.,  65  (24.0): [PMID:36512711] [10.1021/acs.jmedchem.2c01352]

Source

Source(1):

• Scientific Literature