ID: ALA3623611

Max Phase: Preclinical

Molecular Formula: C22H20N2O3

Molecular Weight: 360.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CCn1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21

Standard InChI:  InChI=1S/C22H20N2O3/c1-2-27-21(26)11-13-24-12-10-16-19(24)9-8-17-22(16)20(25)14-18(23-17)15-6-4-3-5-7-15/h3-10,12,14H,2,11,13H2,1H3,(H,23,25)

Standard InChI Key:  XPQJLRNKOTVYFP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 360.41

Molecular Weight (Monoisotopic): 360.1474

AlogP: 4.10

#Rotatable Bonds: 5

Polar Surface Area: 64.09

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.50

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -0.69

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]

Source

Source(1):

• Scientific Literature