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

ID: ALA5200927

Chembl Id: CHEMBL5200927

PubChem CID: 168291798

Max Phase: Preclinical

Molecular Formula: C25H30IN3

Molecular Weight: 372.54

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(/C=C/c2cc(N3CCCCC3)c3ccccc3[n+]2C)cc1.[I-]

Standard InChI:  InChI=1S/C25H30N3.HI/c1-26(2)21-14-11-20(12-15-21)13-16-22-19-25(28-17-7-4-8-18-28)23-9-5-6-10-24(23)27(22)3;/h5-6,9-16,19H,4,7-8,17-18H2,1-3H3;1H/q+1;/p-1

Standard InChI Key:  KFWZCKIYOHMHTK-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: 372.54

Molecular Weight (Monoisotopic): 372.2434

AlogP: 4.89

#Rotatable Bonds: 4

Polar Surface Area: 10.36

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.71

CX LogP: 1.01

CX LogD: 1.00

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.60

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