ID: ALA2382117

Max Phase: Preclinical

Molecular Formula: C19H19NO3

Molecular Weight: 309.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(N2CCCC2)cc1)c1ccc(O)cc1O

Standard InChI:  InChI=1S/C19H19NO3/c21-16-8-9-17(19(23)13-16)18(22)10-5-14-3-6-15(7-4-14)20-11-1-2-12-20/h3-10,13,21,23H,1-2,11-12H2/b10-5+

Standard InChI Key:  QTFHMBIGUFBINV-BJMVGYQFSA-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: 309.37

Molecular Weight (Monoisotopic): 309.1365

AlogP: 3.59

#Rotatable Bonds: 4

Polar Surface Area: 60.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.12

CX Basic pKa: 4.86

CX LogP: 4.45

CX LogD: 3.97

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: -0.04

References

1. Kim SH, Lee E, Baek KH, Kwon HB, Woo H, Lee ES, Kwon Y, Na Y..  (2013)  Chalcones, inhibitors for topoisomerase I and cathepsin B and L, as potential anti-cancer agents.,  23  (11): [PMID:23608763] [10.1016/j.bmcl.2013.03.106]

Source

Source(1):

• Scientific Literature