ID: ALA5266779

Max Phase: Preclinical

Molecular Formula: C20H20N2O6

Molecular Weight: 384.39

Representations

Canonical SMILES:  COC(=O)[C@@]1(O)C2=Nc3c(O)cccc3[C@@]23C[C@H]2C[C@]4(C(C)=O)ON2[C@H]3C[C@H]14

Standard InChI:  InChI=1S/C20H20N2O6/c1-9(23)19-8-10-7-18-11-4-3-5-12(24)15(11)21-16(18)20(26,17(25)27-2)13(19)6-14(18)22(10)28-19/h3-5,10,13-14,24,26H,6-8H2,1-2H3/t10-,13-,14-,18+,19+,20-/m0/s1

Standard InChI Key:  WOKHWNOEFGMQTE-VUAUZOGTSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 384.39

Molecular Weight (Monoisotopic): 384.1321

AlogP: 0.76

#Rotatable Bonds: 2

Polar Surface Area: 108.66

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.14

CX Basic pKa: 3.16

CX LogP: 0.89

CX LogD: 0.82

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.72

Np Likeness Score: 1.31

References

1. Bai R, Yao C, Zhong Z, Ge J, Bai Z, Ye X, Xie T, Xie Y..  (2021)  Discovery of natural anti-inflammatory alkaloids: Potential leads for the drug discovery for the treatment of inflammation.,  213  [PMID:33454546] [10.1016/j.ejmech.2021.113165]

Source

Source(1):

• Scientific Literature