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

ID: ALA5188114

Chembl Id: CHEMBL5188114

PubChem CID: 168278977

Max Phase: Preclinical

Molecular Formula: C25H32IN3

Molecular Weight: 374.55

Names and Identifiers

Canonical SMILES:  CCCCCNc1cc(/C=C/c2ccc(N(C)C)cc2)[n+](C)c2ccccc12.[I-]

Standard InChI:  InChI=1S/C25H31N3.HI/c1-5-6-9-18-26-24-19-22(28(4)25-11-8-7-10-23(24)25)17-14-20-12-15-21(16-13-20)27(2)3;/h7-8,10-17,19H,5-6,9,18H2,1-4H3;1H/b17-14+;

Standard InChI Key:  WHKNXMNUFMJOJB-KLSJZZFUSA-N

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: 374.55

Molecular Weight (Monoisotopic): 374.2591

AlogP: 5.50

#Rotatable Bonds: 8

Polar Surface Area: 19.15

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#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: 28

QED Weighted: 0.41

Np Likeness Score: -0.41

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