ID: ALA504482

Max Phase: Preclinical

Molecular Formula: C6H12NO2P

Molecular Weight: 161.14

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CP(=O)(O)C1=CCC(N)C1

Standard InChI:  InChI=1S/C6H12NO2P/c1-10(8,9)6-3-2-5(7)4-6/h3,5H,2,4,7H2,1H3,(H,8,9)

Standard InChI Key:  COSQDVKDGWGBPW-UHFFFAOYSA-N

Associated Targets(Human)

GABA-B receptor 1 184 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

GABA receptor rho-1 subunit 233 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

GABA-A receptor; agonist GABA site 140 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 161.14Molecular Weight (Monoisotopic): 161.0606AlogP: 0.89#Rotatable Bonds: 1
Polar Surface Area: 63.32Molecular Species: ZWITTERIONHBA: 2HBD: 2
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.61CX Basic pKa: 10.37CX LogP: -2.39CX LogD: -2.39
Aromatic Rings: 0Heavy Atoms: 10QED Weighted: 0.56Np Likeness Score: 0.80

References

1. 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]

Source