7-(benzo[d][1,3]dioxol-5-yl)-3-ethyl-3H-pyrrolo[3,2-f]quinolin-9(6H)-one

ID: ALA4163970

Chembl Id: CHEMBL4163970

PubChem CID: 145957787

Max Phase: Preclinical

Molecular Formula: C20H16N2O3

Molecular Weight: 332.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1ccc2c3c(=O)cc(-c4ccc5c(c4)OCO5)[nH]c3ccc21

Standard InChI:  InChI=1S/C20H16N2O3/c1-2-22-8-7-13-16(22)5-4-14-20(13)17(23)10-15(21-14)12-3-6-18-19(9-12)25-11-24-18/h3-10H,2,11H2,1H3,(H,21,23)

Standard InChI Key:  CMINJRRFMVFFIU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4163970

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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: 332.36

Molecular Weight (Monoisotopic): 332.1161

AlogP: 3.90

#Rotatable Bonds: 2

Polar Surface Area: 56.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.12

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -0.33

References

1. Bortolozzi R, Mattiuzzo E, Dal Pra M, Sturlese M, Moro S, Hamel E, Carta D, Viola G, Ferlin MG..  (2018)  Targeting tubulin polymerization by novel 7-aryl-pyrroloquinolinones: Synthesis, biological activity and SARs.,  143  [PMID:29197729] [10.1016/j.ejmech.2017.11.038]

Source

Source(1):

• Scientific Literature