N-(2-Chlorophenethyl)-2-(pyridin-4-yl)thiazole-4-carboxamide

ID: ALA4532937

PubChem CID: 155547479

Max Phase: Preclinical

Molecular Formula: C17H14ClN3OS

Molecular Weight: 343.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCc1ccccc1Cl)c1csc(-c2ccncc2)n1

Standard InChI:  InChI=1S/C17H14ClN3OS/c18-14-4-2-1-3-12(14)7-10-20-16(22)15-11-23-17(21-15)13-5-8-19-9-6-13/h1-6,8-9,11H,7,10H2,(H,20,22)

Standard InChI Key:  CHWJESIRVNZFET-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   13.6075   -2.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3193   -1.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0311   -2.3855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7389   -1.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4507   -2.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1625   -1.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3193   -1.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8711   -2.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5824   -1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5849   -1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8702   -0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617   -1.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8667   -3.2105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8567   -2.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3059   -2.6626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7146   -3.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5178   -3.2057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3816   -4.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5674   -4.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2332   -4.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7121   -5.6103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5290   -5.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8594   -4.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  2  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  8 13  1  0
  1 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17  1  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4532937

   ---

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: 343.84

Molecular Weight (Monoisotopic): 343.0546

AlogP: 3.83

#Rotatable Bonds: 5

Polar Surface Area: 54.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.36

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -2.00

References

1. Liu M, Liang Y, Zhu Z, Wang J, Cheng X, Cheng J, Xu B, Li R, Liu X, Wang Y..  (2019)  Discovery of Novel Aryl Carboxamide Derivatives as Hypoxia-Inducible Factor 1α Signaling Inhibitors with Potent Activities of Anticancer Metastasis.,  62  (20): [PMID:31556611] [10.1021/acs.jmedchem.9b01313]

Source

Source(1):

• Scientific Literature