3-(Cyclopropylmethanone)-7-phenyl-1H-pyrrolo[3,2-f]-quinolin-9(6H)-one

ID: ALA3623601

Chembl Id: CHEMBL3623601

PubChem CID: 122192615

Max Phase: Preclinical

Molecular Formula: C21H16N2O2

Molecular Weight: 328.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(C1CC1)n1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21

Standard InChI:  InChI=1S/C21H16N2O2/c24-19-12-17(13-4-2-1-3-5-13)22-16-8-9-18-15(20(16)19)10-11-23(18)21(25)14-6-7-14/h1-5,8-12,14H,6-7H2,(H,22,24)

Standard InChI Key:  QZZUKNCKHDUBAX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623601

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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: 328.37

Molecular Weight (Monoisotopic): 328.1212

AlogP: 4.20

#Rotatable Bonds: 2

Polar Surface Area: 54.86

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.28

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -0.51

References

1. Carta D, Bortolozzi R, Hamel E, Basso G, Moro S, Viola G, Ferlin MG..  (2015)  Novel 3-Substituted 7-Phenylpyrrolo[3,2-f]quinolin-9(6H)-ones as Single Entities with Multitarget Antiproliferative Activity.,  58  (20): [PMID:26418966] [10.1021/acs.jmedchem.5b00805]

2. Carta D, Bortolozzi R, Sturlese M, Salmaso V, Hamel E, Basso G, Calderan L, Quintieri L, Moro S, Viola G, Ferlin MG..  (2017)  Synthesis, structure-activity relationships and biological evaluation of 7-phenyl-pyrroloquinolinone 3-amide derivatives as potent antimitotic agents.,  127  [PMID:27823884] [10.1016/j.ejmech.2016.10.026]

Source

Source(1):

• Scientific Literature