(+/-)-cis-(2-(Dimethylamino)cyclopropyl)methyl dimethylcarbamate oxalate

ID: ALA3622594

Chembl Id: CHEMBL3622594

PubChem CID: 122191913

Max Phase: Preclinical

Molecular Formula: C11H20N2O6

Molecular Weight: 186.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)OC[C@H]1C[C@H]1N(C)C.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C9H18N2O2.C2H2O4/c1-10(2)8-5-7(8)6-13-9(12)11(3)4;3-1(4)2(5)6/h7-8H,5-6H2,1-4H3;(H,3,4)(H,5,6)/t7-,8-;/m1./s1

Standard InChI Key:  YNPXEILCNVYQQH-SCLLHFNJSA-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: 186.25

Molecular Weight (Monoisotopic): 186.1368

AlogP: 0.63

#Rotatable Bonds: 3

Polar Surface Area: 32.78

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.93

CX LogP: 0.18

CX LogD: -1.35

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.65

Np Likeness Score: 0.06

References

1. de la Fuente Revenga M, Balle T, Jensen AA, Frølund B..  (2015)  Conformationally restrained carbamoylcholine homologues. Synthesis, pharmacology at neuronal nicotinic acetylcholine receptors and biostructural considerations.,  102  [PMID:26298493] [10.1016/j.ejmech.2015.07.029]

Source

Source(1):

• Scientific Literature