1-(3-Acetyl-5-dodecyl-2,4,6-trihydroxy-phenyl)-ethanone

ID: ALA483770

Chembl Id: CHEMBL483770

PubChem CID: 44588820

Max Phase: Preclinical

Molecular Formula: C22H34O5

Molecular Weight: 378.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCc1c(O)c(C(C)=O)c(O)c(C(C)=O)c1O

Standard InChI:  InChI=1S/C22H34O5/c1-4-5-6-7-8-9-10-11-12-13-14-17-20(25)18(15(2)23)22(27)19(16(3)24)21(17)26/h25-27H,4-14H2,1-3H3

Standard InChI Key:  KFTALYXDAWXLJE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA483770

   1-(3-Acetyl-5-dodecyl-2,4,6-trihydroxy-phenyl)-ethanone

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

Calculated Properties

Molecular Weight: 378.51

Molecular Weight (Monoisotopic): 378.2406

AlogP: 5.67

#Rotatable Bonds: 13

Polar Surface Area: 94.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.75

CX Basic pKa: ┄

CX LogP: 8.18

CX LogD: 8.02

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.30

Np Likeness Score: 0.74

References

1. Oslund RC, Cermak N, Verlinde CL, Gelb MH..  (2008)  Simplified YM-26734 inhibitors of secreted phospholipase A2 group IIA.,  18  (20): [PMID:18818074] [10.1016/j.bmcl.2008.09.041]

Source

Source(1):

• Scientific Literature