N-(2-Fluorophenethyl)-5-(thiophen-3-yl)picolinamide

ID: ALA4474416

PubChem CID: 155536836

Max Phase: Preclinical

Molecular Formula: C18H15FN2OS

Molecular Weight: 326.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCc1ccccc1F)c1ccc(-c2ccsc2)cn1

Standard InChI:  InChI=1S/C18H15FN2OS/c19-16-4-2-1-3-13(16)7-9-20-18(22)17-6-5-14(11-21-17)15-8-10-23-12-15/h1-6,8,10-12H,7,9H2,(H,20,22)

Standard InChI Key:  JESIHYGSRBYUFX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   35.2327  -19.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2316  -19.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9396  -20.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6493  -19.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6465  -19.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9378  -18.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5236  -20.3283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.5249  -18.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8173  -19.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1095  -18.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4019  -19.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6941  -18.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4021  -19.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6978  -17.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9908  -17.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2822  -17.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2850  -18.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9926  -19.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5713  -17.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4846  -16.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6850  -16.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2775  -17.1940    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.8253  -17.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
 16 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474416

   ---

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: 326.40

Molecular Weight (Monoisotopic): 326.0889

AlogP: 3.92

#Rotatable Bonds: 5

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.64

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -2.20

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