ID: ALA141214

Max Phase: Preclinical

Molecular Formula: C14H12O5

Molecular Weight: 260.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCc1c2occc2c(OC)c2ccc(=O)oc12

Standard InChI:  InChI=1S/C14H12O5/c1-16-7-10-13-9(5-6-18-13)12(17-2)8-3-4-11(15)19-14(8)10/h3-6H,7H2,1-2H3

Standard InChI Key:  ZWXIHMRDDXGSHC-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: 260.24

Molecular Weight (Monoisotopic): 260.0685

AlogP: 2.69

#Rotatable Bonds: 3

Polar Surface Area: 61.81

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: 1.66

CX LogD: 1.66

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.68

Np Likeness Score: 1.08

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