ID: ALA141623

Max Phase: Preclinical

Molecular Formula: C11H7NO4

Molecular Weight: 217.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c2ccoc2cc2oc(=O)cnc12

Standard InChI:  InChI=1S/C11H7NO4/c1-14-11-6-2-3-15-7(6)4-8-10(11)12-5-9(13)16-8/h2-5H,1H3

Standard InChI Key:  RHGCZKKDIWKZNK-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: 217.18

Molecular Weight (Monoisotopic): 217.0375

AlogP: 1.94

#Rotatable Bonds: 1

Polar Surface Area: 65.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.45

CX LogD: 1.45

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.62

Np Likeness Score: 0.52

References

1. Wulff H, Rauer H, Düring T, Hanselmann C, Ruff K, Wrisch A, Grissmer S, Hänsel W..  (1998)  Alkoxypsoralens, novel nonpeptide blockers of Shaker-type K+ channels: synthesis and photoreactivity.,  41  (23): [PMID:9804693] [10.1021/jm981032o]

Source

Source(1):

• Scientific Literature