ID: ALA2413467

Max Phase: Preclinical

Molecular Formula: C17H14N2O2

Molecular Weight: 278.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(/C=C/c2cc(-c3ccc(O)cc3)[nH]n2)cc1

Standard InChI:  InChI=1S/C17H14N2O2/c20-15-7-2-12(3-8-15)1-6-14-11-17(19-18-14)13-4-9-16(21)10-5-13/h1-11,20-21H,(H,18,19)/b6-1+

Standard InChI Key:  ZPYKLGOBJUASGE-LZCJLJQNSA-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: 278.31

Molecular Weight (Monoisotopic): 278.1055

AlogP: 3.66

#Rotatable Bonds: 3

Polar Surface Area: 69.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.91

CX Basic pKa: 2.73

CX LogP: 3.81

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -0.32

References

1. Caldarelli A, Penucchini E, Caprioglio D, Genazzani AA, Minassi A..  (2013)  Synthesis and tubulin-binding properties of non-symmetrical click C5-curcuminoids.,  21  (17): [PMID:23830698] [10.1016/j.bmc.2013.05.053]

Source

Source(1):

• Scientific Literature