(cis)-2-Aminomethyl-cyclopropanecarboxylic acid

ID: ALA230115

Chembl Id: CHEMBL230115

Cas Number: 324080-83-3

PubChem CID: 1502041

Max Phase: Preclinical

Molecular Formula: C5H9NO2

Molecular Weight: 115.13

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: NC[C@@H]1C[C@@H]1C(=O)O

Standard InChI: InChI=1S/C5H9NO2/c6-2-3-1-4(3)5(7)8/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1

Standard InChI Key: QUFMERRXRMSAPZ-IMJSIDKUSA-N

Associated Targets(Human)

GABRR1 Tchem GABA receptor rho-1 subunit (233 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GABRR2 Tchem GABA receptor rho-2 subunit (11 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 115.13	Molecular Weight (Monoisotopic): 115.0633	AlogP: -0.33	#Rotatable Bonds: 2
Polar Surface Area: 63.32	Molecular Species: ZWITTERION	HBA: 2	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 4.25	CX Basic pKa: 10.22	CX LogP: -2.89	CX LogD: -2.89
Aromatic Rings: ┄	Heavy Atoms: 8	QED Weighted: 0.52	Np Likeness Score: 0.81

References

1. Chebib M, Johnston GA.. (2000) GABA-Activated ligand gated ion channels: medicinal chemistry and molecular biology., 43 (8): [PMID:10780899] [10.1021/jm9904349]
2. Chebib M, Johnston GA.. (2000) GABA-Activated ligand gated ion channels: medicinal chemistry and molecular biology., 43 (8): [PMID:10780899] [10.1021/jm9904349]
3. Madsen C, Jensen AA, Liljefors T, Kristiansen U, Nielsen B, Hansen CP, Larsen M, Ebert B, Bang-Andersen B, Krogsgaard-Larsen P, Frølund B.. (2007) 5-Substituted imidazole-4-acetic acid analogues: synthesis, modeling, and pharmacological characterization of a series of novel gamma-aminobutyric acid(C) receptor agonists., 50 (17): [PMID:17655213] [10.1021/jm070447j]
4. Kumar RJ, Chebib M, Hibbs DE, Kim HL, Johnston GA, Salam NK, Hanrahan JR.. (2008) Novel gamma-aminobutyric acid rho1 receptor antagonists; synthesis, pharmacological activity and structure-activity relationships., 51 (13): [PMID:18528996] [10.1021/jm7015842]
5. Gavande N, Kim HL, Doddareddy MR, Johnston GA, Chebib M, Hanrahan JR.. (2013) Design, Synthesis, and Pharmacological Evaluation of Fluorescent and Biotinylated Antagonists of ρ1 GABAC Receptors., 4 (4): [PMID:24900684] [10.1021/ml300476v]

Names and Identifiers