Imidazoleacetic acid

ID: ALA1789635

Max Phase: Preclinical

Molecular Formula: C5H6N2O2

Molecular Weight: 126.11

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1ncc[nH]1

Standard InChI:  InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)

Standard InChI Key:  WUJUYHMGDPTLMG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.6849   -9.4344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   -8.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -8.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -8.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -8.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700   -9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -8.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   -9.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978   -8.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
  5  1  1  0
  1  2  1  0
  2  6  1  0
  6  7  1  0
  2  3  2  0
  3  4  1  0
  7  8  1  0
  7  9  2  0
M  END

Alternative Forms

1. Alternative Forms:

   

   ALA1789635

   2-(1H-Imidazol-2-yl)acetic acid hydrochloride

2. Parent:

   

   ALA1789635

   IMIDAZOLEACETIC 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: 126.11

Molecular Weight (Monoisotopic): 126.0429

AlogP: 0.04

#Rotatable Bonds: 2

Polar Surface Area: 65.98

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.50

CX Basic pKa: 6.59

CX LogP: -1.42

CX LogD: -2.28

Aromatic Rings: 1

Heavy Atoms: 9

QED Weighted: 0.59

Np Likeness Score: -1.11

References

1. Ohtsuki S, Asaba H, Takanaga H, Deguchi T, Hosoya K, Otagiri M, Terasaki T..  (2002)  Role of blood-brain barrier organic anion transporter 3 (OAT3) in the efflux of indoxyl sulfate, a uremic toxin: its involvement in neurotransmitter metabolite clearance from the brain.,  83  (1): [PMID:12358729] [10.1046/j.1471-4159.2002.01108.x]

Source

Source(1):

• TP-search Transporter Database