ID: ALA3423157

Max Phase: Preclinical

Molecular Formula: C20H21NO4

Molecular Weight: 339.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)CC(C)C)cc1

Standard InChI:  InChI=1S/C20H21NO4/c1-14(2)12-17(13-15-4-8-18(9-5-15)21(23)24)20(22)16-6-10-19(25-3)11-7-16/h4-11,13-14H,12H2,1-3H3/b17-13+

Standard InChI Key:  NLYBPIONUQSABG-GHRIWEEISA-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: 339.39

Molecular Weight (Monoisotopic): 339.1471

AlogP: 4.92

#Rotatable Bonds: 7

Polar Surface Area: 69.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.24

CX LogD: 5.24

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.31

Np Likeness Score: -0.40

References

1. Karpavičienė I, Valiulienė G, Raškevičius V, Lebedytė I, Brukštus A, Kairys V, Navakauskienė R, Čikotienė I..  (2015)  Synthesis and antiproliferative activity of α-branched α,β-unsaturated ketones in human hematological and solid cancer cell lines.,  98  [PMID:26005022] [10.1016/j.ejmech.2015.05.012]

Source

Source(1):

• Scientific Literature