ID: ALA3925295

Max Phase: Preclinical

Molecular Formula: C11H13N3O5

Molecular Weight: 267.24

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  N[C@@H](CNC(=O)Nc1cccc(C(=O)O)c1)C(=O)O

Standard InChI:  InChI=1S/C11H13N3O5/c12-8(10(17)18)5-13-11(19)14-7-3-1-2-6(4-7)9(15)16/h1-4,8H,5,12H2,(H,15,16)(H,17,18)(H2,13,14,19)/t8-/m0/s1

Standard InChI Key:  IRJUNXCLBAMMAX-QMMMGPOBSA-N

Associated Targets(Human)

CASR Tclin Calcium sensing receptor (766 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: 267.24Molecular Weight (Monoisotopic): 267.0855AlogP: -0.08#Rotatable Bonds: 5
Polar Surface Area: 141.75Molecular Species: ZWITTERIONHBA: 4HBD: 5
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 6#RO5 Violations (Lipinski): 1
CX Acidic pKa: 1.57CX Basic pKa: 8.50CX LogP: -2.67CX LogD: -5.85
Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.50Np Likeness Score: -0.79

References

1.  (2016)  Alkylamine derivative, 

Source

Source(1):