S-2-acetamidothiazol-5-yl O-ethyl carbonothioate

ID: ALA4573345

PubChem CID: 155563443

Max Phase: Preclinical

Molecular Formula: C8H10N2O3S2

Molecular Weight: 246.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)Sc1cnc(NC(C)=O)s1

Standard InChI:  InChI=1S/C8H10N2O3S2/c1-3-13-8(12)15-6-4-9-7(14-6)10-5(2)11/h4H,3H2,1-2H3,(H,9,10,11)

Standard InChI Key:  HKTJWTUXBUULTK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   15.6664   -6.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4914   -6.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7482   -5.6492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0789   -5.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4139   -5.6492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9756   -7.1013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7961   -7.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803   -7.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1326   -6.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9532   -6.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0777   -4.3374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3626   -3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3613   -3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6488   -4.3396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2895   -5.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4573345

   ---

Molecule Features

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: 246.31

Molecular Weight (Monoisotopic): 246.0133

AlogP: 2.35

#Rotatable Bonds: 3

Polar Surface Area: 68.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.95

CX Basic pKa: ┄

CX LogP: 1.78

CX LogD: 1.68

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.65

Np Likeness Score: -1.32

References

1. Tadesse S, Caldon EC, Tilley W, Wang S..  (2019)  Cyclin-Dependent Kinase 2 Inhibitors in Cancer Therapy: An Update.,  62  (9): [PMID:30543440] [10.1021/acs.jmedchem.8b01469]

Source

Source(1):

• Scientific Literature