ID: ALA203909

Max Phase: Preclinical

Molecular Formula: C24H20O5

Molecular Weight: 388.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1c(O)c(OCc2ccccc2)c2occc2c1OCc1ccccc1

Standard InChI:  InChI=1S/C24H20O5/c1-16(25)20-21(26)24(29-15-18-10-6-3-7-11-18)23-19(12-13-27-23)22(20)28-14-17-8-4-2-5-9-17/h2-13,26H,14-15H2,1H3

Standard InChI Key:  LLIUIMCUXHPION-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: 388.42

Molecular Weight (Monoisotopic): 388.1311

AlogP: 5.50

#Rotatable Bonds: 7

Polar Surface Area: 68.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.56

CX Basic pKa:

CX LogP: 5.17

CX LogD: 5.14

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: 0.64

References

1. Harvey AJ, Baell JB, Toovey N, Homerick D, Wulff H..  (2006)  A new class of blockers of the voltage-gated potassium channel Kv1.3 via modification of the 4- or 7-position of khellinone.,  49  (4): [PMID:16480279] [10.1021/jm050839v]

Source

Source(1):

• Scientific Literature