ID: ALA4442682

Max Phase: Preclinical

Molecular Formula: C20H22N2O3

Molecular Weight: 338.41

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)/C=C/c2nc(C)c(C)nc2C)c(OC)c1

Standard InChI:  InChI=1S/C20H22N2O3/c1-13-14(2)22-19(15(3)21-13)11-9-17(23)8-6-16-7-10-18(24-4)12-20(16)25-5/h6-12H,1-5H3/b8-6+,11-9+

Standard InChI Key:  SFBAWNLZAIHSLJ-ZOIFJEAISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 338.41

Molecular Weight (Monoisotopic): 338.1630

AlogP: 3.71

#Rotatable Bonds: 6

Polar Surface Area: 61.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.94

CX LogP: 2.70

CX LogD: 2.70

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -0.08

References

1. Ai Y, Zhu B, Ren C, Kang F, Li J, Huang Z, Lai Y, Peng S, Ding K, Tian J, Zhang Y..  (2016)  Discovery of New Monocarbonyl Ligustrazine-Curcumin Hybrids for Intervention of Drug-Sensitive and Drug-Resistant Lung Cancer.,  59  (5): [PMID:26891099] [10.1021/acs.jmedchem.5b01203]

Source

Source(1):

• Scientific Literature