5-Methyl-pyrrolidin-(2Z)-ylideneamine

ID: ALA182305

PubChem CID: 12778906

Max Phase: Preclinical

Molecular Formula: C5H10N2

Molecular Weight: 98.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCC(N)=N1

Standard InChI:  InChI=1S/C5H10N2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3,(H2,6,7)

Standard InChI Key:  DDQFWSHGBVMBEM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.7500   -1.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    0.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  5  6  1  0
  4  7  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA182305

   5-Methyl-pyrrolidin-(2E)-ylideneamine; hydrochloride

2. Alternative Forms:

   

   ALA182305

   2-methyl-3,4-dihydro-2H-pyrrol-5-amine hydrochloride

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: 98.15

Molecular Weight (Monoisotopic): 98.0844

AlogP: 0.53

#Rotatable Bonds: ┄

Polar Surface Area: 38.38

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.49

CX LogP: -0.09

CX LogD: -2.50

Aromatic Rings: ┄

Heavy Atoms: 7

QED Weighted: 0.47

Np Likeness Score: 0.59

References

1. Shankaran K, Donnelly KL, Shah SK, Guthikonda RN, MacCoss M, Humes JL, Pacholok SG, Grant SK, Kelly TM, Wong KK..  (2004)  Evaluation of pyrrolidin-2-imines and 1,3-thiazolidin-2-imines as inhibitors of nitric oxide synthase.,  14  (17): [PMID:15357988] [10.1016/j.bmcl.2004.06.033]

Source

Source(1):

• Scientific Literature