SID103905041

ID: ALA1999556

PubChem CID: 18516349

Max Phase: Preclinical

Molecular Formula: C14H10N2OS

Molecular Weight: 254.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1cc2c(-c3ccccc3)cncc2s1

Standard InChI:  InChI=1S/C14H10N2OS/c15-14(17)12-6-10-11(7-16-8-13(10)18-12)9-4-2-1-3-5-9/h1-8H,(H2,15,17)

Standard InChI Key:  DZIPQNPWTUXXSJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.1435    0.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  8  1  0
  2 13  2  0
  3 11  1  0
  3 12  2  0
  4 13  1  0
  5  6  1  0
  5  7  2  0
  5  9  1  0
  6 11  2  0
  7 10  1  0
  7 12  1  0
  8  9  2  0
  8 13  1  0
 10 14  2  0
 10 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1999556

   4-Phenylthieno[2,3-c]pyridine-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: 254.31

Molecular Weight (Monoisotopic): 254.0514

AlogP: 3.06

#Rotatable Bonds: 2

Polar Surface Area: 55.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.87

CX Basic pKa: 3.45

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -1.04

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays