SID7975564

ID: ALA1462011

Cas Number: 304685-17-4

PubChem CID: 781537

Max Phase: Preclinical

Molecular Formula: C14H10N2OS2

Molecular Weight: 286.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc(-c2ccccc2)cs1)c1cccs1

Standard InChI:  InChI=1S/C14H10N2OS2/c17-13(12-7-4-8-18-12)16-14-15-11(9-19-14)10-5-2-1-3-6-10/h1-9H,(H,15,16,17)

Standard InChI Key:  IHNBNQPQBCJQAK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.3902   -0.6165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698   -3.6489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517   -1.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   -0.6165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -1.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047   -3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    1.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248   -4.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -4.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    2.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 11  1  0
  2 10  1  0
  2 15  1  0
  3  9  2  0
  4  6  1  0
  4  7  2  0
  5  7  1  0
  5  9  1  0
  6  8  1  0
  6 11  2  0
  8 13  2  0
  8 14  1  0
  9 10  1  0
 10 12  2  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 16  2  0
 17 19  2  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1462011

   N-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxamide

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: 286.38

Molecular Weight (Monoisotopic): 286.0235

AlogP: 4.12

#Rotatable Bonds: 3

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.50

CX Basic pKa: ┄

CX LogP: 4.35

CX LogD: 4.35

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.79

Np Likeness Score: -2.62

References

1. PubChem BioAssay data set, 

2. Zheng S, Zhong Q, Jiang Q, Mottamal M, Zhang Q, Zhu N, Burow ME, Worthylake RA, Wang G..  (2013)  Discovery of a Series of Thiazole Derivatives as Novel Inhibitors of Metastatic Cancer Cell Migration and Invasion.,  4  (2): [PMID:23526571] [10.1021/ml300322n]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays