ID: ALA4863166

Max Phase: Preclinical

Molecular Formula: C45H43IN4OS

Molecular Weight: 687.93

Molecule Type: Unknown

Representations

Canonical SMILES:  C[n+]1c(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(/C=C2\Sc3ccccc3N2CCCN2CCOCC2)c2ccccc21.[I-]

Standard InChI:  InChI=1S/C45H43N4OS.HI/c1-46-40(26-23-35-21-24-39(25-22-35)49(37-13-4-2-5-14-37)38-15-6-3-7-16-38)33-36(41-17-8-9-18-42(41)46)34-45-48(43-19-10-11-20-44(43)51-45)28-12-27-47-29-31-50-32-30-47;/h2-11,13-26,33-34H,12,27-32H2,1H3;1H/q+1;/p-1

Standard InChI Key:  VZPAOHGBIMKZNL-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: 687.93

Molecular Weight (Monoisotopic): 687.3152

AlogP: 9.94

#Rotatable Bonds: 10

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: 5.92

CX LogD: 5.84

Aromatic Rings: 6

Heavy Atoms: 51

QED Weighted: 0.13

Np Likeness Score: -0.72

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