1-Methyl-4-((Z)-(3-(3-(4-methylpiperidin-1-yl)-propyl)benzo[d]thiazol-2(3H)-ylidene)methyl)-2-((E)-4-(methylthio)-styryl)quinolin-1-ium iodide

ID: ALA4849106

PubChem CID: 164618336

Max Phase: Preclinical

Molecular Formula: C36H40IN3S2

Molecular Weight: 578.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSc1ccc(/C=C/c2cc(/C=C3\Sc4ccccc4N3CCCN3CCC(C)CC3)c3ccccc3[n+]2C)cc1.[I-]

Standard InChI:  InChI=1S/C36H40N3S2.HI/c1-27-19-23-38(24-20-27)21-8-22-39-34-11-6-7-12-35(34)41-36(39)26-29-25-30(37(2)33-10-5-4-9-32(29)33)16-13-28-14-17-31(40-3)18-15-28;/h4-7,9-18,25-27H,8,19-24H2,1-3H3;1H/q+1;/p-1/b16-13+;

Standard InChI Key:  WEWPYAPLUFMSQG-ZUQRMPMESA-M

Molfile:  

     RDKit          2D

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  2  3  2  0
  3  4  1  0
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  8 26  1  0
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  9 32  1  0
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M  CHG  2   1  -1   8   1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 578.87

Molecular Weight (Monoisotopic): 578.2658

AlogP: 8.59

#Rotatable Bonds: 8

Polar Surface Area: 10.36

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.04

CX LogP: 4.58

CX LogD: 2.94

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.15

Np Likeness Score: -0.82

References

1. Long W, Zheng BX, Huang XH, She MT, Liu AL, Zhang K, Wong WL, Lu YJ..  (2021)  Molecular Recognition and Imaging of Human Telomeric G-Quadruplex DNA in Live Cells: A Systematic Advancement of Thiazole Orange Scaffold To Enhance Binding Specificity and Inhibition of Gene Expression.,  64  (4.0): [PMID:33559473] [10.1021/acs.jmedchem.0c01656]

Source

Source(1):

• Scientific Literature