ID: ALA242295

Max Phase: Preclinical

Molecular Formula: C18H15NO4

Molecular Weight: 309.32

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H15NO4/c1-23-18-12-6-15(7-13-18)5-11-17(20)10-4-14-2-8-16(9-3-14)19(21)22/h2-13H,1H3/b10-4+,11-5+

Standard InChI Key:  YHPCOAIOELXCCP-ZVSIBQGLSA-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: 309.32

Molecular Weight (Monoisotopic): 309.1001

AlogP: 3.90

#Rotatable Bonds: 6

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: 4.61

CX LogD: 4.61

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.46

Np Likeness Score: -0.33

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