ID: ALA4873418

Max Phase: Preclinical

Molecular Formula: C37H43IN4S

Molecular Weight: 575.85

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C37H43N4S.HI/c1-28-20-24-40(25-21-28)22-9-23-41-35-12-7-8-13-36(35)42-37(41)27-30-26-32(39(4)34-11-6-5-10-33(30)34)19-16-29-14-17-31(18-15-29)38(2)3;/h5-8,10-19,26-28H,9,20-25H2,1-4H3;1H/q+1;/p-1

Standard InChI Key:  QXZRPPRUYIDRQX-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: 575.85

Molecular Weight (Monoisotopic): 575.3203

AlogP: 7.93

#Rotatable Bonds: 8

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: 4.06

CX LogD: 2.42

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.20

Np Likeness Score: -0.78

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