cis-7-benzhydryl-N-(2-iodobenzyl)quinuclidin-8-amine oxalate

ID: ALA1256755

Chembl Id: CHEMBL1256755

Cas Number: 351351-06-9

PubChem CID: 16219554

Max Phase: Preclinical

Molecular Formula: C29H31IN2O4

Molecular Weight: 508.45

Molecule Type: Small molecule

Names and Identifiers

Synonyms: L-703606 | L-703606 oxalate | L-703606 oxalate|L-703606|351351-06-9|Rel-(2R,3R)-2-benzhydryl-N-(2-iodobenzyl)quinuclidin-3-amine oxalate|cis-2-(Diphenylmethyl)-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine oxalate|L703606|cis-2-(Diphenylmethyl)-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine oxalate salt|CHEMBL1256755|SCHEMBL15016805|J-007950|L703,606|L 703,606

Canonical SMILES:  Ic1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C27H29IN2.C2H2O4/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21;3-1(4)2(5)6/h1-14,22,25-27,29H,15-19H2;(H,3,4)(H,5,6)/t26-,27-;/m1./s1

Standard InChI Key:  VHLWXEPQCNQPNC-CNZCJKERSA-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: 508.45

Molecular Weight (Monoisotopic): 508.1375

AlogP: 5.68

#Rotatable Bonds: 6

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.00

CX LogP: 6.41

CX LogD: 4.76

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: 0.10

References

1. Yuan J, Johnson RL, Huang R, Wichterman J, Jiang H, Hayton K, Fidock DA, Wellems TE, Inglese J, Austin CP, Su XZ..  (2009)  Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum.,  5  (10): [PMID:19734910] [10.1038/nchembio.215]

2. Diamandis P, Wildenhain J, Clarke ID, Sacher AG, Graham J, Bellows DS, Ling EK, Ward RJ, Jamieson LG, Tyers M, Dirks PB..  (2007)  Chemical genetics reveals a complex functional ground state of neural stem cells.,  3  (5): [PMID:17417631] [10.1038/nchembio873]

3.  (2014)  Agents and methods for treating ischemic and other diseases, 

4. Bedoya M, Rinné S, Kiper AK, Decher N, González W, Ramírez D..  (2019)  TASK Channels Pharmacology: New Challenges in Drug Design.,  62  (22): [PMID:31260312] [10.1021/acs.jmedchem.9b00248]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data