{N-[(8-hydroxy-6H-[1,2,3]triazolo[4,5,1-de]-acridin-6-on-5-yl)aminopropyl]-N-methylaminopropylamino}-1-nitroacridine

ID: ALA4796532

Chembl Id: CHEMBL4796532

PubChem CID: 162675590

Max Phase: Preclinical

Molecular Formula: C33H32N8O4

Molecular Weight: 604.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(CCCNC1=C2C(=O)c3cc(O)ccc3N3N=NC(C=C1)C23)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12

Standard InChI:  InChI=1S/C33H32N8O4/c1-39(18-6-16-35-31-21-7-2-3-8-23(21)36-25-9-4-10-28(29(25)31)41(44)45)17-5-15-34-24-12-13-26-32-30(24)33(43)22-19-20(42)11-14-27(22)40(32)38-37-26/h2-4,7-14,19,26,32,34,42H,5-6,15-18H2,1H3,(H,35,36)

Standard InChI Key:  QSJFQIVILDXUTO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4796532

   ---

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: 604.67

Molecular Weight (Monoisotopic): 604.2547

AlogP: 5.36

#Rotatable Bonds: 11

Polar Surface Area: 148.59

Molecular Species: BASE

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.53

CX Basic pKa: 8.73

CX LogP: 3.49

CX LogD: 2.17

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.09

Np Likeness Score: -0.40

References

1. Paluszkiewicz E,Horowska B,Borowa-Mazgaj B,Peszyńska-Sularz G,Paradziej-Łukowicz J,Augustin E,Konopa J,Mazerska Z.  (2020)  Design, synthesis and high antitumor potential of new unsymmetrical bisacridine derivatives towards human solid tumors, specifically pancreatic cancers and their unique ability to stabilize DNA G-quadruplexes.,  204  [PMID:32736230] [10.1016/j.ejmech.2020.112599]

Source

Source(1):

• Scientific Literature