ID: ALA4859606

Max Phase: Preclinical

Molecular Formula: C35H39IN4OS

Molecular Weight: 563.79

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)c1ccc(/C=C/c2cc(/C=C3\Sc4ccccc4N3CCCN3CCOCC3)c3ccccc3[n+]2C)cc1.[I-]

Standard InChI:  InChI=1S/C35H39N4OS.HI/c1-36(2)29-16-13-27(14-17-29)15-18-30-25-28(31-9-4-5-10-32(31)37(30)3)26-35-39(33-11-6-7-12-34(33)41-35)20-8-19-38-21-23-40-24-22-38;/h4-7,9-18,25-26H,8,19-24H2,1-3H3;1H/q+1;/p-1

Standard InChI Key:  GWKIKXZINVGPPC-UHFFFAOYSA-M

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

Properties

Molecular Weight: 563.79

Molecular Weight (Monoisotopic): 563.2839

AlogP: 6.53

#Rotatable Bonds: 8

Polar Surface Area: 22.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.69

CX LogP: 2.71

CX LogD: 2.63

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: -0.90

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