SID57262170

ID: ALA1601671

PubChem CID: 4855055

Max Phase: Preclinical

Molecular Formula: C15H14N2O4S

Molecular Weight: 318.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccsc1NC(=O)COC(=O)Cc1ccccc1

Standard InChI:  InChI=1S/C15H14N2O4S/c16-14(20)11-6-7-22-15(11)17-12(18)9-21-13(19)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,16,20)(H,17,18)

Standard InChI Key:  OOCHSWWWZACEHQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.1665   -1.6057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -2.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -3.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -1.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -3.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -2.8387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -4.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -2.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -3.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632   -2.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -2.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -2.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066   -2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -3.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   -2.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -4.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   -3.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 12  1  0
  2 14  1  0
  2 15  1  0
  3 11  2  0
  4 13  2  0
  5 15  2  0
  6  8  1  0
  6 13  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
 13 14  1  0
 15 17  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1601671

   [2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-phenylacetate

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: 318.35

Molecular Weight (Monoisotopic): 318.0674

AlogP: 1.57

#Rotatable Bonds: 6

Polar Surface Area: 98.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.29

CX Basic pKa: ┄

CX LogP: 2.12

CX LogD: 2.12

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -1.79

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays