ID: ALA4521088

Max Phase: Preclinical

Molecular Formula: C19H20N2O3

Molecular Weight: 324.38

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc(/C=C/C(=O)/C=C/c2nc(C)c(C)nc2C)c1O

Standard InChI:  InChI=1S/C19H20N2O3/c1-12-13(2)21-17(14(3)20-12)11-10-16(22)9-8-15-6-5-7-18(24-4)19(15)23/h5-11,23H,1-4H3/b9-8+,11-10+

Standard InChI Key:  TXAKPCZAAZDKDV-BNFZFUHLSA-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: 324.38

Molecular Weight (Monoisotopic): 324.1474

AlogP: 3.41

#Rotatable Bonds: 5

Polar Surface Area: 72.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.36

CX Basic pKa: 1.94

CX LogP: 2.56

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: 0.13

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