ID: ALA3623603

Max Phase: Preclinical

Molecular Formula: C20H18N2O

Molecular Weight: 302.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1ccc2c3c(OC)cc(-c4ccccc4)nc3ccc21

Standard InChI:  InChI=1S/C20H18N2O/c1-3-22-12-11-15-18(22)10-9-16-20(15)19(23-2)13-17(21-16)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3

Standard InChI Key:  YBNOUGCGLXCQLO-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: 302.38

Molecular Weight (Monoisotopic): 302.1419

AlogP: 4.89

#Rotatable Bonds: 3

Polar Surface Area: 27.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.81

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: -0.96

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