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

ID: ALA4283961

Chembl Id: CHEMBL4283961

PubChem CID: 145992568

Max Phase: Preclinical

Molecular Formula: C26H21N5O

Molecular Weight: 419.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(/C=N/N2C(=O)C(C#N)=CC23c2ccccc2Nc2ccccc23)cc1

Standard InChI:  InChI=1S/C26H21N5O/c1-30(2)20-13-11-18(12-14-20)17-28-31-25(32)19(16-27)15-26(31)21-7-3-5-9-23(21)29-24-10-6-4-8-22(24)26/h3-15,17,29H,1-2H3/b28-17+

Standard InChI Key:  OLAOCMGIRUAHRG-OGLMXYFKSA-N

Alternative Forms

1. Parent:

   

   ALA4283961

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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: 419.49

Molecular Weight (Monoisotopic): 419.1746

AlogP: 4.38

#Rotatable Bonds: 3

Polar Surface Area: 71.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.17

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.64

Np Likeness Score: -0.55

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