ID: ALA4848510

Max Phase: Preclinical

Molecular Formula: C34H36IN3OS2

Molecular Weight: 566.82

Molecule Type: Unknown

Representations

Canonical SMILES:  CSc1ccc(/C=C/c2cc(/C=C3\Sc4ccccc4N3CCCN3CCOCC3)c3ccccc3[n+]2C)cc1.[I-]

Standard InChI:  InChI=1S/C34H36N3OS2.HI/c1-35-28(15-12-26-13-16-29(39-2)17-14-26)24-27(30-8-3-4-9-31(30)35)25-34-37(32-10-5-6-11-33(32)40-34)19-7-18-36-20-22-38-23-21-36;/h3-6,8-17,24-25H,7,18-23H2,1-2H3;1H/q+1;/p-1/b15-12+;

Standard InChI Key:  DROUWMZEXFQPRA-JRUHLWALSA-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: 566.82

Molecular Weight (Monoisotopic): 566.2294

AlogP: 7.19

#Rotatable Bonds: 8

Polar Surface Area: 19.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.69

CX LogP: 3.23

CX LogD: 3.15

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -0.94

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