2-[(2-Hydroxy-ethylamino)-methylene]-malononitrile

ID: ALA294162

PubChem CID: 44299353

Max Phase: Preclinical

Molecular Formula: C6H7N3O

Molecular Weight: 137.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC(C#N)=CNCCO

Standard InChI:  InChI=1S/C6H7N3O/c7-3-6(4-8)5-9-1-2-10/h5,9-10H,1-2H2

Standard InChI Key:  YDLMGESQEOOVED-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 10  9  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
    5.4750   -7.1500    0.0000 O   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
    4.6500   -7.1542    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 10  1  0
  9  7  1  0
 10  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA294162

   2-[(2-Hydroxyethylamino)methylidene]propanedinitrile

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: 137.14

Molecular Weight (Monoisotopic): 137.0589

AlogP: -0.50

#Rotatable Bonds: 3

Polar Surface Area: 79.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.92

CX LogD: -0.92

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.41

Np Likeness Score: -0.91

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