ID: ALA3623599

Max Phase: Preclinical

Molecular Formula: C23H22N2O3

Molecular Weight: 374.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc(=O)c3c(ccc4c3ccn4CC3CC3)[nH]2)cc1OC

Standard InChI:  InChI=1S/C23H22N2O3/c1-27-21-8-5-15(11-22(21)28-2)18-12-20(26)23-16-9-10-25(13-14-3-4-14)19(16)7-6-17(23)24-18/h5-12,14H,3-4,13H2,1-2H3,(H,24,26)

Standard InChI Key:  JEHBNHDNBROFBE-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: 374.44

Molecular Weight (Monoisotopic): 374.1630

AlogP: 4.58

#Rotatable Bonds: 5

Polar Surface Area: 56.25

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: 1.18

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -0.37

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