ID: ALA4854587

Max Phase: Preclinical

Molecular Formula: C47H47IN4S

Molecular Weight: 699.99

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1CCN(CCCN2/C(=C/c3cc(/C=C/c4ccc(N(c5ccccc5)c5ccccc5)cc4)[n+](C)c4ccccc34)Sc3ccccc32)CC1.[I-]

Standard InChI:  InChI=1S/C47H47N4S.HI/c1-36-28-32-49(33-29-36)30-13-31-50-45-20-11-12-21-46(45)52-47(50)35-38-34-42(48(2)44-19-10-9-18-43(38)44)27-24-37-22-25-41(26-23-37)51(39-14-5-3-6-15-39)40-16-7-4-8-17-40;/h3-12,14-27,34-36H,13,28-33H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  QJXFPYUKLNMZLM-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: 699.99

Molecular Weight (Monoisotopic): 699.3516

AlogP: 11.34

#Rotatable Bonds: 10

Polar Surface Area: 13.60

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.04

CX LogP: 7.28

CX LogD: 5.63

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.13

Np Likeness Score: -0.63

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