Hemicholinium dibromide

ID: ALA1209714

Chembl Id: CHEMBL1209714

PubChem CID: 49862670

Max Phase: Preclinical

Molecular Formula: C24H34Br2N2O4

Molecular Weight: 414.55

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Hemicholinium-3 | CHEMBL1209714

Canonical SMILES:  C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc([C@@]4(O)C[N+](C)(C)CCO4)cc3)cc2)C1.[Br-].[Br-]

Standard InChI:  InChI=1S/C24H34N2O4.2BrH/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24;;/h5-12,27-28H,13-18H2,1-4H3;2*1H/q+2;;/p-2/t23-,24-;;/m1../s1

Standard InChI Key:  OPYKHUMNFAMIBL-NILKIKDOSA-L

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: 414.55

Molecular Weight (Monoisotopic): 414.2508

AlogP: 1.86

#Rotatable Bonds: 3

Polar Surface Area: 58.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.36

CX Basic pKa: ┄

CX LogP: -5.52

CX LogD: -5.43

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.75

Np Likeness Score: 0.43

References

1. Geldenhuys WJ, Allen DD, Lockman PR..  (2010)  3-D-QSAR and docking studies on the neuronal choline transporter.,  20  (16): [PMID:20637607] [10.1016/j.bmcl.2010.06.090]

2. Hayashi S, Nakata E, Morita A, Mizuno K, Yamamura K, Kato A, Ohashi K..  (2010)  Discovery of {1-[4-(2-{hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl}-1H-benzimidazol-1-yl)piperidin-1-yl]cyclooctyl}methanol, systemically potent novel non-peptide agonist of nociceptin/orphanin FQ receptor as analgesic for the treatment of neuropathic pain: design, synthesis, and structure-activity relationships.,  18  (21): [PMID:20875743] [10.1016/j.bmc.2010.07.034]

Source

Source(1):

• Scientific Literature