1-(5-((3-chlorophenyl)thio)-4-nitrothiophen-2-yl)ethan-1-one

ID: ALA5287025

Max Phase: Preclinical

Molecular Formula: C12H8ClNO3S2

Molecular Weight: 313.79

Names and Identifiers

Canonical SMILES:  CC(=O)c1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2)s1

Standard InChI:  InChI=1S/C12H8ClNO3S2/c1-7(15)11-6-10(14(16)17)12(19-11)18-9-4-2-3-8(13)5-9/h2-6H,1H3

Standard InChI Key:  SKASZNCVMVAYGF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.9705    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    1.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329    0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580    0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    0.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    1.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    0.1663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -0.0002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -2.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -2.4745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
 10  6  1  0
 11 10  1  0
  4 11  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 13 18  2  0
 15 19  1  0
M  CHG  2   2   1   3  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5287025

   ---

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: 313.79

Molecular Weight (Monoisotopic): 312.9634

AlogP: 4.66

#Rotatable Bonds: 4

Polar Surface Area: 60.21

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.47

Np Likeness Score: -1.50

References

1. Li P, Liu HM..  (2020)  Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors.,  191  [PMID:32092586] [10.1016/j.ejmech.2020.112107]

Source

Source(1):

• Scientific Literature