ID: ALA2413465

Max Phase: Preclinical

Molecular Formula: C20H20N2O3

Molecular Weight: 336.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/c2cc(-c3ccccc3)[nH]n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C20H20N2O3/c1-23-18-11-14(12-19(24-2)20(18)25-3)9-10-16-13-17(22-21-16)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,21,22)/b10-9+

Standard InChI Key:  UTUFDBVNXLLHKI-MDZDMXLPSA-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: 336.39

Molecular Weight (Monoisotopic): 336.1474

AlogP: 4.27

#Rotatable Bonds: 6

Polar Surface Area: 56.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.60

CX Basic pKa: 2.69

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -0.40

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