2-(2-Amino-4,5-dihydro-1H-imidazol-4-yl)acetic Acid

ID: ALA4526098

Chembl Id: CHEMBL4526098

Cas Number: 69098-41-5

PubChem CID: 155246

Max Phase: Preclinical

Molecular Formula: C5H9N3O2

Molecular Weight: 143.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC1=NC(CC(=O)O)CN1

Standard InChI:  InChI=1S/C5H9N3O2/c6-5-7-2-3(8-5)1-4(9)10/h3H,1-2H2,(H,9,10)(H3,6,7,8)

Standard InChI Key:  FJESSDHMDUSARB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4526098

   1H-Imidazole-4-acetic acid, 2-amino-4,5-dihydro-

Molecule Features

Natural Product: Yes

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: 143.15

Molecular Weight (Monoisotopic): 143.0695

AlogP: -1.25

#Rotatable Bonds: 2

Polar Surface Area: 87.71

Molecular Species: ZWITTERION

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.83

CX Basic pKa: 11.54

CX LogP: -2.78

CX LogD: -2.78

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.45

Np Likeness Score: 1.75

References

1. Giraudo A, Krall J, Bavo F, Nielsen B, Kongstad KT, Rolando B, De Blasio R, Gloriam DE, Löffler R, Thiesen L, Harpsøe K, Frydenvang K, Boschi D, Wellendorph P, Lolli ML, Jensen AA, Frølund B..  (2019)  Five-Membered N-Heterocyclic Scaffolds as Novel Amino Bioisosteres at γ-Aminobutyric Acid (GABA) Type A Receptors and GABA Transporters.,  62  (12): [PMID:31117514] [10.1021/acs.jmedchem.9b00026]

Source

Source(1):

• Scientific Literature