ID: ALA242294

Max Phase: Preclinical

Molecular Formula: C20H19NO6

Molecular Weight: 369.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C20H19NO6/c1-25-18-12-15(13-19(26-2)20(18)27-3)7-11-17(22)10-6-14-4-8-16(9-5-14)21(23)24/h4-13H,1-3H3/b10-6+,11-7+

Standard InChI Key:  KBBBTQYITILIOW-JMQWPVDRSA-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: 369.37

Molecular Weight (Monoisotopic): 369.1212

AlogP: 3.92

#Rotatable Bonds: 8

Polar Surface Area: 87.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -0.08

References

1. Das U, Kawase M, Sakagami H, Ideo A, Shimada J, Molnár J, Baráth Z, Bata Z, Dimmock JR..  (2007)  3-(3,4,5-Trimethoxyphenyl)-1-oxo-2-propene: a novel pharmacophore displaying potent multidrug resistance reversal and selective cytotoxicity.,  15  (10): [PMID:17383883] [10.1016/j.bmc.2007.03.022]

Source

Source(1):

• Scientific Literature