(S,S,S)-2-(2-carboxycyclopropyl)-2-(3-[11C]methoxyphenethyl)glycine dimethyl ester

ID: ALA2181814

Chembl Id: CHEMBL2181814

PubChem CID: 71462841

Max Phase: Preclinical

Molecular Formula: C17H23NO5

Molecular Weight: 321.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H]1C[C@@H]1[C@@](N)(CCc1cccc(O[11CH3])c1)C(=O)OC

Standard InChI:  InChI=1S/C17H23NO5/c1-21-12-6-4-5-11(9-12)7-8-17(18,16(20)23-3)14-10-13(14)15(19)22-2/h4-6,9,13-14H,7-8,10,18H2,1-3H3/t13-,14-,17-/m0/s1/i1-1

Standard InChI Key:  QIRMFCODGRJNBR-PVRMTJJFSA-N

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: 321.37

Molecular Weight (Monoisotopic): 321.1576

AlogP: 1.31

#Rotatable Bonds: 7

Polar Surface Area: 87.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.60

CX LogP: 1.74

CX LogD: 1.33

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: 0.19

References

1. Wang JQ, Zhang Z, Kuruppu D, Brownell AL..  (2012)  Radiosynthesis of PET radiotracer as a prodrug for imaging group II metabotropic glutamate receptors in vivo.,  22  (5): [PMID:22318160] [10.1016/j.bmcl.2012.01.039]

Source

Source(1):

• Scientific Literature