(E)-2-(4-(dimethylamino)styryl)-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide

ID: ALA5174791

Chembl Id: CHEMBL5174791

PubChem CID: 163322356

Max Phase: Preclinical

Molecular Formula: C26H32IN3

Molecular Weight: 386.56

Names and Identifiers

Canonical SMILES:  CC1CCN(c2cc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c3ccccc23)CC1.[I-]

Standard InChI:  InChI=1S/C26H32N3.HI/c1-20-15-17-29(18-16-20)26-19-23(28(4)25-8-6-5-7-24(25)26)14-11-21-9-12-22(13-10-21)27(2)3;/h5-14,19-20H,15-18H2,1-4H3;1H/q+1;/p-1

Standard InChI Key:  QNSNMYHREQPTRX-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 386.56

Molecular Weight (Monoisotopic): 386.2591

AlogP: 5.14

#Rotatable Bonds: 4

Polar Surface Area: 10.36

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.71

CX LogP: 1.29

CX LogD: 1.29

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -0.50

References

1. Zhong DX, She MT, Guo XC, Zheng BX, Huang XH, Zhang YH, Ser HL, Wong WL, Sun N, Lu YJ..  (2022)  Design and synthesis of quinolinium-based derivatives targeting FtsZ for antibacterial evaluation and mechanistic study.,  236  [PMID:35421657] [10.1016/j.ejmech.2022.114360]

Source

Source(1):

• Scientific Literature