1-(2-((4-aminobutyl)(4-methyl-10-nitro-1,10-dihydroacridin-1-yl)amino)ethylamino)-4-methylacridin-9(10H)-one

ID: ALA4800542

Chembl Id: CHEMBL4800542

PubChem CID: 162676673

Max Phase: Preclinical

Molecular Formula: C30H25N5O3

Molecular Weight: 503.56

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc([N+](=O)[O-])c2c(NCCNc3ccc(C)c4[nH]c5ccccc5c(=O)c34)c3ccccc3nc12

Standard InChI:  InChI=1S/C30H25N5O3/c1-17-11-13-23(25-27(17)34-22-10-6-4-8-20(22)30(25)36)31-15-16-32-29-19-7-3-5-9-21(19)33-28-18(2)12-14-24(26(28)29)35(37)38/h3-14,31H,15-16H2,1-2H3,(H,32,33)(H,34,36)

Standard InChI Key:  MJAKRODNOHRRMI-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4800542

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Associated Targets(Human)

DU-145 (51482 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HT-29 (80576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H460 (60772 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

W256 (236 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 503.56Molecular Weight (Monoisotopic): 503.1957AlogP: 6.43#Rotatable Bonds: 6
Polar Surface Area: 112.95Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 7.23CX LogP: 8.10CX LogD: 7.88
Aromatic Rings: 6Heavy Atoms: 38QED Weighted: 0.10Np Likeness Score: -0.72

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