1-(5-bromo-2-methoxybenzylideneamino)-5-oxo-1,5-dihydro-10H-spiro[acridine-9,2-pyrrole]-4-carbonitrile

ID: ALA4280513

Chembl Id: CHEMBL4280513

PubChem CID: 145982166

Max Phase: Preclinical

Molecular Formula: C25H17BrN4O2

Molecular Weight: 485.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Br)cc1/C=N/N1C(=O)C(C#N)=CC12c1ccccc1Nc1ccccc12

Standard InChI:  InChI=1S/C25H17BrN4O2/c1-32-23-11-10-18(26)12-16(23)15-28-30-24(31)17(14-27)13-25(30)19-6-2-4-8-21(19)29-22-9-5-3-7-20(22)25/h2-13,15,29H,1H3/b28-15+

Standard InChI Key:  PDINNYHMZDOQAF-RWPZCVJISA-N

Alternative Forms

1. Parent:

   

   ALA4280513

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 485.34

Molecular Weight (Monoisotopic): 484.0535

AlogP: 5.08

#Rotatable Bonds: 3

Polar Surface Area: 77.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.27

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.53

Np Likeness Score: -0.44

References

1. Gouveia RG, Ribeiro AG, Segundo MÂSP, de Oliveira JF, de Lima MDCA, de Lima Souza TRC, de Almeida SMV, de Moura RO..  (2018)  Synthesis, DNA and protein interactions and human topoisomerase inhibition of novel Spiroacridine derivatives.,  26  (22): [PMID:30420325] [10.1016/j.bmc.2018.10.038]

Source

Source(1):

• Scientific Literature