2-ammonio-3-(2-ammonio-1H-4-imidazolyl)propanoate

ID: ALA1160382

Cas Number: 1378268-18-8

PubChem CID: 21864393

Max Phase: Preclinical

Molecular Formula: C6H10N4O2

Molecular Weight: 170.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(CC(N)C(=O)O)c[nH]1

Standard InChI:  InChI=1S/C6H10N4O2/c7-4(5(11)12)1-3-2-9-6(8)10-3/h2,4H,1,7H2,(H,11,12)(H3,8,9,10)

Standard InChI Key:  UYEGXSNFZXWSDV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.0625   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -3.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375   -2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -2.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917   -4.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -3.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  8  1  0
  6  4  1  0
  7  3  1  0
  8  7  1  0
  9  1  1  0
 10  8  1  0
 11  5  1  0
 12  5  2  0
  6  3  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1160382

   2-amino-3-(2-amino-1H-imidazol-4-yl)propanoic 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: 170.17

Molecular Weight (Monoisotopic): 170.0804

AlogP: -1.05

#Rotatable Bonds: 3

Polar Surface Area: 118.02

Molecular Species: ZWITTERION

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.93

CX Basic pKa: 9.43

CX LogP: -3.45

CX LogD: -4.36

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.46

Np Likeness Score: 0.69

References

1. Bouchet MJ, Rendon A, Wermuth CG, Goeldner M, Hirth C..  (1987)  Aryl diazo compounds and diazonium salts as potential irreversible probes of the gamma-aminobutyric acid receptor.,  30  (12): [PMID:2824775] [10.1021/jm00395a008]

Source

Source(1):

• Scientific Literature