NA

ID: ALA4566017

Chembl Id: CHEMBL4566017

PubChem CID: 136138742

Max Phase: Preclinical

Molecular Formula: C26H30Cl2N6O6

Molecular Weight: 520.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCCN1C(=O)c2ccc3c4c(c5[nH]c(=O)c(=O)[nH]c5c(c24)C1=O)C(=O)N(CCCN(C)C)C3=O.Cl.Cl

Standard InChI:  InChI=1S/C26H28N6O6.2ClH/c1-29(2)9-5-11-31-23(35)13-7-8-14-16-15(13)17(25(31)37)19-20(28-22(34)21(33)27-19)18(16)26(38)32(24(14)36)12-6-10-30(3)4;;/h7-8H,5-6,9-12H2,1-4H3,(H,27,33)(H,28,34);2*1H

Standard InChI Key:  UQFQRXMFGFRPLA-UHFFFAOYSA-N

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

Calculated Properties

Molecular Weight: 520.55

Molecular Weight (Monoisotopic): 520.2070

AlogP: 0.47

#Rotatable Bonds: 8

Polar Surface Area: 146.96

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.06

CX Basic pKa: 9.47

CX LogP: 0.47

CX LogD: -2.81

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -0.46

References

1. Tassinari M, Cimino-Reale G, Nadai M, Doria F, Butovskaya E, Recagni M, Freccero M, Zaffaroni N, Richter SN, Folini M..  (2018)  Down-Regulation of the Androgen Receptor by G-Quadruplex Ligands Sensitizes Castration-Resistant Prostate Cancer Cells to Enzalutamide.,  61  (19): [PMID:30188709] [10.1021/acs.jmedchem.8b00502]

Source

Source(1):

• Scientific Literature