ID: ALA2272377

Max Phase: Preclinical

Molecular Formula: C20H19NO3

Molecular Weight: 321.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(CCCCc2ccc3c(c2)OCO3)[nH]c2ccccc12

Standard InChI:  InChI=1S/C20H19NO3/c22-18-12-15(21-17-8-4-3-7-16(17)18)6-2-1-5-14-9-10-19-20(11-14)24-13-23-19/h3-4,7-12H,1-2,5-6,13H2,(H,21,22)

Standard InChI Key:  WVIITJBBQPBPEB-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: 321.38

Molecular Weight (Monoisotopic): 321.1365

AlogP: 3.82

#Rotatable Bonds: 5

Polar Surface Area: 51.32

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.39

CX Basic pKa: 1.54

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: 0.12

References

1. Oliva A, Meepagala KM, Wedge DE, Harries D, Hale AL, Aliotta G, Duke SO..  (2003)  Natural fungicides from Ruta graveolens L. leaves, including a new quinolone alkaloid.,  51  (4): [PMID:12568545] [10.1021/jf0259361]

Source

Source(1):

• Scientific Literature