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

ID: ALA3622595

Chembl Id: CHEMBL3622595

PubChem CID: 122191915

Max Phase: Preclinical

Molecular Formula: C10H18N2O6

Molecular Weight: 172.23

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C8H16N2O2.C2H2O4/c1-9-8(11)12-5-6-4-7(6)10(2)3;3-1(4)2(5)6/h6-7H,4-5H2,1-3H3,(H,9,11);(H,3,4)(H,5,6)/t6-,7-;/m1./s1

Standard InChI Key:  MGOVPNIGDPBFEZ-ZJLYAJKPSA-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: 172.23

Molecular Weight (Monoisotopic): 172.1212

AlogP: 0.29

#Rotatable Bonds: 3

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.93

CX LogP: -0.04

CX LogD: -1.58

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.67

Np Likeness Score: 0.22

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