2,7-bis(3-(dimethylamino)propyl)-4-(3-(dimethylamino)propylamino)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone trihydrochloride

ID: ALA4452581

Chembl Id: CHEMBL4452581

PubChem CID: 155522958

Max Phase: Preclinical

Molecular Formula: C29H43Cl3N6O4

Molecular Weight: 536.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCCNc1cc2c3c(ccc4c3c1C(=O)N(CCCN(C)C)C4=O)C(=O)N(CCCN(C)C)C2=O.Cl.Cl.Cl

Standard InChI:  InChI=1S/C29H40N6O4.3ClH/c1-31(2)13-7-12-30-22-18-21-23-19(26(36)34(28(21)38)16-8-14-32(3)4)10-11-20-24(23)25(22)29(39)35(27(20)37)17-9-15-33(5)6;;;/h10-11,18,30H,7-9,12-17H2,1-6H3;3*1H

Standard InChI Key:  NOLILCHPZCFDLM-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: 536.68

Molecular Weight (Monoisotopic): 536.3111

AlogP: 2.30

#Rotatable Bonds: 13

Polar Surface Area: 96.51

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.81

CX LogP: 1.21

CX LogD: -4.56

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -0.57

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