SID24832335

ID: ALA1599423

PubChem CID: 6278026

Max Phase: Preclinical

Molecular Formula: C15H10N2O2

Molecular Weight: 250.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#C/C(=C\c1ccc(C(=O)O)cc1)c1ccccn1

Standard InChI:  InChI=1S/C15H10N2O2/c16-10-13(14-3-1-2-8-17-14)9-11-4-6-12(7-5-11)15(18)19/h1-9H,(H,18,19)/b13-9+

Standard InChI Key:  HBNACOYTOJVRME-UKTHLTGXSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.0237    3.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526    3.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -1.8561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    0.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    3.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0
  2 14  1  0
  3  7  1  0
  3 17  2  0
  4 16  3  0
  5  7  1  0
  5  8  2  0
  5 16  1  0
  6  8  1  0
  6 10  2  0
  6 11  1  0
  7 15  2  0
  9 12  2  0
  9 13  1  0
  9 14  1  0
 10 12  1  0
 11 13  2  0
 15 18  1  0
 17 19  1  0
 18 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1599423

   4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoic acid

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: 250.26

Molecular Weight (Monoisotopic): 250.0742

AlogP: 2.84

#Rotatable Bonds: 3

Polar Surface Area: 73.98

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.11

CX Basic pKa: 3.04

CX LogP: 2.54

CX LogD: -0.26

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: -1.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays