2-((1E,3E)-4-(3,4-dihydroquinolin-1(2H)-yl)buta-1,3-dienyl)-1-ethylnaphtho[1,2-d]thiazol-1-ium chloride

ID: ALA4243248

Chembl Id: CHEMBL4243248

PubChem CID: 10477958

Max Phase: Preclinical

Molecular Formula: C26H25ClN2S

Molecular Weight: 397.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[n+]1c(/C=C/C=C/N2CCCc3ccccc32)sc2ccc3ccccc3c21.[Cl-]

Standard InChI:  InChI=1S/C26H25N2S.ClH/c1-2-28-25(29-24-17-16-20-10-3-5-13-22(20)26(24)28)15-7-8-18-27-19-9-12-21-11-4-6-14-23(21)27;/h3-8,10-11,13-18H,2,9,12,19H2,1H3;1H/q+1;/p-1

Standard InChI Key:  OOWVSTOMAQDMOU-UHFFFAOYSA-M

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: 397.57

Molecular Weight (Monoisotopic): 397.1733

AlogP: 6.34

#Rotatable Bonds: 4

Polar Surface Area: 7.12

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.65

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.29

Np Likeness Score: -0.37

References

1. Iyer A, Xu W, Reid RC, Fairlie DP..  (2018)  Chemical Approaches to Modulating Complement-Mediated Diseases.,  61  (8): [PMID:28977749] [10.1021/acs.jmedchem.7b00882]

Source

Source(1):

• Scientific Literature