5-(3-(4-(3-amino-3-(2-nitro-1,2-dihydroacridin-2-yl)propyl)piperazin-1-yl)propylamino)-6H-[1,2,3]triazolo[4,5,1-de]acridin-6-one

ID: ALA4781761

Chembl Id: CHEMBL4781761

PubChem CID: 162664423

Max Phase: Preclinical

Molecular Formula: C36H37N9O3

Molecular Weight: 643.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1C2=C(NCCCN3CCN(CCCNc4c5ccccc5nc5cccc([N+](=O)[O-])c45)CC3)C=CC3N=NN(c4ccccc41)C23

Standard InChI:  InChI=1S/C36H37N9O3/c46-36-25-9-2-4-12-30(25)44-35-29(40-41-44)15-14-27(33(35)36)37-16-6-18-42-20-22-43(23-21-42)19-7-17-38-34-24-8-1-3-10-26(24)39-28-11-5-13-31(32(28)34)45(47)48/h1-5,8-15,29,35,37H,6-7,16-23H2,(H,38,39)

Standard InChI Key:  JYJZZPHAFFJZKG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4781761

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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: 643.75

Molecular Weight (Monoisotopic): 643.3019

AlogP: 5.34

#Rotatable Bonds: 11

Polar Surface Area: 131.60

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 8.17

CX LogP: 4.00

CX LogD: 2.98

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.10

Np Likeness Score: -0.60

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