2-(Pyridin-3-yl)-N-(2-(pyridin-4-yl)ethyl)thiazole-4-carboxamide

ID: ALA4534923

PubChem CID: 150957227

Max Phase: Preclinical

Molecular Formula: C16H14N4OS

Molecular Weight: 310.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCc1ccncc1)c1csc(-c2cccnc2)n1

Standard InChI:  InChI=1S/C16H14N4OS/c21-15(19-9-5-12-3-7-17-8-4-12)14-11-22-16(20-14)13-2-1-6-18-10-13/h1-4,6-8,10-11H,5,9H2,(H,19,21)

Standard InChI Key:  LLIIOULHISROIF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6609   -2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727   -1.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845   -2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922   -1.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041   -2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2159   -1.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727   -1.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6358   -2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6383   -1.1844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9235   -0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2151   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -2.6832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680   -3.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712   -3.2263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350   -4.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -4.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866   -4.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -5.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -5.5445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -4.7994    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
  1 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16  1  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 15 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4534923

   ---

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: 310.38

Molecular Weight (Monoisotopic): 310.0888

AlogP: 2.57

#Rotatable Bonds: 5

Polar Surface Area: 67.77

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.09

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -1.74

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