SID26729993

ID: ALA1508721

Cas Number: 262855-35-6

PubChem CID: 2744008

Max Phase: Preclinical

Molecular Formula: C14H15NO4S

Molecular Weight: 293.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1csc(COc2ccc(OC)cc2)n1

Standard InChI:  InChI=1S/C14H15NO4S/c1-3-18-14(16)12-9-20-13(15-12)8-19-11-6-4-10(17-2)5-7-11/h4-7,9H,3,8H2,1-2H3

Standard InChI Key:  NVCLYHADLREICY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.9567   -0.5715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824   -1.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    1.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    1.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -4.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768    0.2132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -0.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -3.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330   -3.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -4.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -3.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732    3.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -5.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3  9  1  0
  3 18  1  0
  4  9  2  0
  5 13  1  0
  5 20  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
 12 14  2  0
 12 15  1  0
 13 16  2  0
 13 17  1  0
 14 16  1  0
 15 17  2  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1508721

   Ethyl 2-[(4-methoxyphenoxy)methyl]-1,3-thiazole-4-carboxylate

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: 293.34

Molecular Weight (Monoisotopic): 293.0722

AlogP: 2.91

#Rotatable Bonds: 6

Polar Surface Area: 57.65

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.48

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays