benzyl 9-((4-(ethylsulfonamido)-2-methoxyphenyl)amino)acridine-3-carboxylate

ID: ALA5279569

Chembl Id: CHEMBL5279569

Max Phase: Preclinical

Molecular Formula: C30H27N3O5S

Molecular Weight: 541.63

Associated Items:

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(C(=O)OCc4ccccc4)ccc23)c(OC)c1

Standard InChI:  InChI=1S/C30H27N3O5S/c1-3-39(35,36)33-22-14-16-26(28(18-22)37-2)32-29-23-11-7-8-12-25(23)31-27-17-21(13-15-24(27)29)30(34)38-19-20-9-5-4-6-10-20/h4-18,33H,3,19H2,1-2H3,(H,31,32)

Standard InChI Key:  PLXIDWCZQIZLNR-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5279569

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Associated Targets(Human)

LY6K Tbio Lymphocyte antigen 6K (10 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 541.63Molecular Weight (Monoisotopic): 541.1671AlogP: 6.26#Rotatable Bonds: 9
Polar Surface Area: 106.62Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.10CX Basic pKa: 7.92CX LogP: 5.40CX LogD: 4.79
Aromatic Rings: 5Heavy Atoms: 39QED Weighted: 0.17Np Likeness Score: -1.15

References

1. Prakash R, Goodlett DW, Varghese S, Andrys J, Gbadamosi FA, Arriaza RH, Patel M, Tiwari PB, Borowski T, Chruszcz M, Shimizu LS, Upadhyay G..  (2023)  Development of fluorophore labeled or biotinylated anticancer small molecule NSC243928.,  79  [PMID:36680947] [10.1016/j.bmc.2023.117171]

Source