2-Phenylaminomethylene-malononitrile

ID: ALA56854

Cas Number: 1202-48-8

PubChem CID: 319892

Max Phase: Preclinical

Molecular Formula: C10H7N3

Molecular Weight: 169.19

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2-Phenylaminomethylene-Malononitrile | 2-(anilinomethylene)malononitrile|1202-48-8|2-[(phenylamino)methylidene]propanedinitrile|2-(anilinomethylidene)propanedinitrile|2-Phenylaminomethylene-malononitrile|((PHENYLAMINO)METHYLENE)METHANE-1,1-DICARBONITRILE|NSC265544|CHEMBL56854|SCHEMBL5799020|(anilinomethylidene)malononitrile|DTXSID10313017|BAA20248|MFCD00136229|AKOS003489897|MS-6761|NSC-265544|2-((Phenylamino)methylene)malononitrile|CS-0364184|AE-641/30076014|SR-01000508692|SR-01000508692-1

Canonical SMILES:  N#CC(C#N)=CNc1ccccc1

Standard InChI:  InChI=1S/C10H7N3/c11-6-9(7-12)8-13-10-4-2-1-3-5-10/h1-5,8,13H

Standard InChI Key:  JZXXIAZJSDBFPQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.1792   -7.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667   -6.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667   -7.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -5.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -8.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -7.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167   -7.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -7.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542   -8.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500   -7.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4750   -7.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792   -8.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -7.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  3  0
  5  3  3  0
  6  1  2  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  8  1  0
 11 10  2  0
 12  9  1  0
 13 11  1  0
 13 12  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA56854

   2-(Anilinomethylene)malononitrile

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: 169.19

Molecular Weight (Monoisotopic): 169.0640

AlogP: 2.03

#Rotatable Bonds: 2

Polar Surface Area: 59.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.41

CX LogD: 1.41

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.69

Np Likeness Score: -1.59

References

1. Tewari S, Chauhan P, Bhaduri A, Singh S, Fatma N, Chatterjee R, Srivastava V.  (1997)  1,1-Dicyano-2-substituted ethylenes: A new class of glucose uptake inhibitors in antifilarial chemotherapy,  7  (14): [10.1016/S0960-894X(97)00322-3]

Source

Source(1):

• Scientific Literature