Naphtho[2,1-b]thiophene-4,8-dicarbonitrile

ID: ALA4585692

PubChem CID: 155566836

Max Phase: Preclinical

Molecular Formula: C14H6N2S

Molecular Weight: 234.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2cc(C#N)c3sccc3c2c1

Standard InChI:  InChI=1S/C14H6N2S/c15-7-9-1-2-10-6-11(8-16)14-12(3-4-17-14)13(10)5-9/h1-6H

Standard InChI Key:  AEMQIAYZNAVXMA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   12.7165  -17.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7165  -18.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4254  -18.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1316  -18.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1316  -17.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4254  -17.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8360  -17.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5474  -17.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1593  -17.0061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8260  -16.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094  -16.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5474  -18.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8391  -18.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2542  -18.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9570  -19.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0089  -17.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3002  -16.7412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  5  7  1  0
  8  7  2  0
  9  8  1  0
  9 10  1  0
 11 10  2  0
  7 11  1  0
 12  8  1  0
 12 13  2  0
  4 13  1  0
 12 14  1  0
 15 14  3  0
 16 17  3  0
  1 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4585692

   ---

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: 234.28

Molecular Weight (Monoisotopic): 234.0252

AlogP: 3.80

#Rotatable Bonds: ┄

Polar Surface Area: 47.58

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.59

Np Likeness Score: -1.58

References

1. Perin N, Rep V, Sović I, Juričić Š, Selgrad D, Klobučar M, Pržulj N, Gupta CL, Malod-Dognin N, Pavelić SK, Hranjec M..  (2020)  Antiproliferative activity and mode of action analysis of novel amino and amido substituted phenantrene and naphtho[2,1-b]thiophene derivatives.,  185  [PMID:31734024] [10.1016/j.ejmech.2019.111833]

Source

Source(1):

• Scientific Literature