ID: ALA2409468

Max Phase: Preclinical

Molecular Formula: C19H18O6

Molecular Weight: 342.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCOc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1

Standard InChI:  InChI=1S/C19H18O6/c1-2-3-6-24-12-8-15(22)19-16(23)10-17(25-18(19)9-12)11-4-5-13(20)14(21)7-11/h4-5,7-10,20-22H,2-3,6H2,1H3

Standard InChI Key:  GXDZXDYTRZODQT-UHFFFAOYSA-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: 342.35

Molecular Weight (Monoisotopic): 342.1103

AlogP: 3.76

#Rotatable Bonds: 5

Polar Surface Area: 100.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.34

CX Basic pKa:

CX LogP: 3.87

CX LogD: 3.53

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.48

Np Likeness Score: 0.93

References

1. Wang QQ, Cheng N, Zheng XW, Peng SM, Zou XQ..  (2013)  Synthesis of organic nitrates of luteolin as a novel class of potent aldose reductase inhibitors.,  21  (14): [PMID:23683835] [10.1016/j.bmc.2013.04.066]

2. Yamauchi K, Fujieda A, Mitsunaga T..  (2018)  Selective synthesis of 7-O-substituted luteolin derivatives and their melanonenesis and proliferation inhibitory activity in B16 melanoma cells.,  28  (14): [PMID:29887353] [10.1016/j.bmcl.2018.05.051]

Source

Source(1):

• Scientific Literature