ID: ALA342911

Max Phase: Preclinical

Molecular Formula: C15H14O5

Molecular Weight: 274.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1c2ccoc2c(OCC)c2oc(=O)ccc12

Standard InChI:  InChI=1S/C15H14O5/c1-3-17-12-9-5-6-11(16)20-14(9)15(18-4-2)13-10(12)7-8-19-13/h5-8H,3-4H2,1-2H3

Standard InChI Key:  XZJRLHJHYQCJTH-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: 274.27

Molecular Weight (Monoisotopic): 274.0841

AlogP: 3.34

#Rotatable Bonds: 4

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: 2.34

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: 0.96

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