ID: ALA3623606

Max Phase: Preclinical

Molecular Formula: C27H22N2O3

Molecular Weight: 422.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1ccc2c3c(OC(=O)OCc4ccccc4)cc(-c4ccccc4)nc3ccc21

Standard InChI:  InChI=1S/C27H22N2O3/c1-2-29-16-15-21-24(29)14-13-22-26(21)25(17-23(28-22)20-11-7-4-8-12-20)32-27(30)31-18-19-9-5-3-6-10-19/h3-17H,2,18H2,1H3

Standard InChI Key:  IJMCCQZDRWXQNY-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: 422.48

Molecular Weight (Monoisotopic): 422.1630

AlogP: 6.59

#Rotatable Bonds: 5

Polar Surface Area: 53.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.39

CX LogP: 6.79

CX LogD: 6.79

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: -0.81

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