ID: ALA2269609

Max Phase: Preclinical

Molecular Formula: C18H19NO5

Molecular Weight: 329.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c2ccoc2nc2c(OC)c(OCC3OC3(C)C)ccc12

Standard InChI:  InChI=1S/C18H19NO5/c1-18(2)13(24-18)9-23-12-6-5-10-14(16(12)21-4)19-17-11(7-8-22-17)15(10)20-3/h5-8,13H,9H2,1-4H3

Standard InChI Key:  ZFZSGUNUXDDUOD-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 329.35

Molecular Weight (Monoisotopic): 329.1263

AlogP: 3.55

#Rotatable Bonds: 5

Polar Surface Area: 66.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.76

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: 1.56

References

1. Cantrell CL, Schrader KK, Mamonov LK, Sitpaeva GT, Kustova TS, Dunbar C, Wedge DE..  (2005)  Isolation and identification of antifungal and antialgal alkaloids from Haplophyllum sieversii.,  53  (20): [PMID:16190626] [10.1021/jf051478v]

Source

Source(1):

• Scientific Literature