SID3713557

ID: ALA1569357

PubChem CID: 2998452

Max Phase: Preclinical

Molecular Formula: C14H14N2O2S

Molecular Weight: 274.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc(-c2ccccc2)cs1)C1CCCO1

Standard InChI:  InChI=1S/C14H14N2O2S/c17-13(12-7-4-8-18-12)16-14-15-11(9-19-14)10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8H2,(H,15,16,17)

Standard InChI Key:  ZNSBIKBRHAGHHC-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 O   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
    3.1353    0.1681    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
    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
    4.1047   -3.6489    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 10  1  0
  2 11  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 10  2  0
  8 12  2  0
  8 13  1  0
  9 11  1  0
 11 14  1  0
 12 17  1  0
 13 18  2  0
 14 16  1  0
 15 16  1  0
 17 19  2  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1569357

   N-(4-phenyl-1,3-thiazol-2-yl)oxolane-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: 274.35

Molecular Weight (Monoisotopic): 274.0776

AlogP: 2.93

#Rotatable Bonds: 3

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.63

CX Basic pKa: ┄

CX LogP: 3.03

CX LogD: 2.84

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.94

Np Likeness Score: -1.82

References

1. PubChem BioAssay data set, 

2. Come JH, Senter TJ, Clark MP, Court JJ, Gale-Day Z, Gu W, Krueger E, Liang J, Morris M, Nanthakumar S, O'Dowd H, Maltais F, Iyer G, Andreassi J, Boucher C, Considine T, Moody CS, Taylor W, Mohanty AK, Huang Y, Zuccola H, Coll J, Bonanno KC, Gagnon KJ, Gan L, Lu F, Gao H, Chakilam A, Engtrakul J, Song B, Crawford D, Doyle E, Kramer T, Vought B, Phillips J, Kemper R, Sanders M, Swett R, Furey B, Winquist R, Bunnage ME, Jackson KL, Charifson PS, Magavi SS..  (2021)  Discovery and Optimization of Pyrazole Amides as Inhibitors of ELOVL1.,  64  (24.0): [PMID:34748351] [10.1021/acs.jmedchem.1c00944]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays