ID: ALA1271157

Max Phase: Preclinical

Molecular Formula: C18H18O5

Molecular Weight: 314.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccc(O)cc1

Standard InChI:  InChI=1S/C18H18O5/c1-10-16(21)11(2)18(23-3)15(17(10)22)14(20)9-6-12-4-7-13(19)8-5-12/h4-9,19,21-22H,1-3H3/b9-6+

Standard InChI Key:  HTDSMOBGCNRBHQ-RMKNXTFCSA-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: 314.34

Molecular Weight (Monoisotopic): 314.1154

AlogP: 3.32

#Rotatable Bonds: 4

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.00

CX Basic pKa:

CX LogP: 4.50

CX LogD: 4.40

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: 1.25

References

1. Dao TT, Tung BT, Nguyen PH, Thuong PT, Yoo SS, Kim EH, Kim SK, Oh WK..  (2010)  C-Methylated Flavonoids from Cleistocalyx operculatus and Their Inhibitory Effects on Novel Influenza A (H1N1) Neuraminidase.,  73  (10): [PMID:20886838] [10.1021/np1002753]

2. Xie Y, Huang B, Yu K, Shi F, Xu W.  (2013)  Discovery of a series of novel compounds with moderate anti-avian H5N1 influenza virus activity in chick embryo,  22  (7): [10.1007/s00044-012-0341-2]

3. Xie Y, Huang B, Yu K, Shi F, Liu T, Xu W..  (2013)  Caffeic acid derivatives: a new type of influenza neuraminidase inhibitors.,  23  (12): [PMID:23664211] [10.1016/j.bmcl.2013.04.033]

Source

Source(1):

• Scientific Literature