1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

ID: ALA4580389

Cas Number: 118959-62-9

PubChem CID: 3159598

Max Phase: Preclinical

Molecular Formula: C9H14N2

Molecular Weight: 150.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC1NCCn2cccc21

Standard InChI:  InChI=1S/C9H14N2/c1-2-8-9-4-3-6-11(9)7-5-10-8/h3-4,6,8,10H,2,5,7H2,1H3

Standard InChI Key:  KXOHPRHOYYETRK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.3984   -4.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -3.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -3.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -3.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -4.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843   -4.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -3.2622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -2.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628   -1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  4  2  2  0
  2  3  1  0
  3  1  2  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4580389

   1-Ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

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: 150.22

Molecular Weight (Monoisotopic): 150.1157

AlogP: 1.54

#Rotatable Bonds: 1

Polar Surface Area: 16.96

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.52

CX LogP: 1.52

CX LogD: 0.37

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.64

Np Likeness Score: -0.49

References

1. Rice AJ, Lei H, Santarsiero BD, Lee H, Johnson ME..  (2016)  Ca-asp bound X-ray structure and inhibition of Bacillus anthracis dihydroorotase (DHOase).,  24  (19): [PMID:27499369] [10.1016/j.bmc.2016.07.055]

Source

Source(1):

• Scientific Literature