1-(3-Dodecanoyl-2,4,6-trihydroxy-5-methyl-phenyl)-dodecan-1-one

ID: ALA485601

Chembl Id: CHEMBL485601

PubChem CID: 44588764

Max Phase: Preclinical

Molecular Formula: C31H52O5

Molecular Weight: 504.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC(=O)c1c(O)c(C)c(O)c(C(=O)CCCCCCCCCCC)c1O

Standard InChI:  InChI=1S/C31H52O5/c1-4-6-8-10-12-14-16-18-20-22-25(32)27-29(34)24(3)30(35)28(31(27)36)26(33)23-21-19-17-15-13-11-9-7-5-2/h34-36H,4-23H2,1-3H3

Standard InChI Key:  BVIACUNLZKXFJC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA485601

   1-(3-Dodecanoyl-2,4,6-trihydroxy-5-methyl-phenyl)-dodecan-1-one

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: 504.75

Molecular Weight (Monoisotopic): 504.3815

AlogP: 9.32

#Rotatable Bonds: 22

Polar Surface Area: 94.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.79

CX Basic pKa: ┄

CX LogP: 12.69

CX LogD: 12.55

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.11

Np Likeness Score: 0.54

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