1,1'-(2,4,6-trihydroxy-1,3-phenylene)didodecan-1-one

ID: ALA470757

Chembl Id: CHEMBL470757

Cas Number: 144337-28-0

PubChem CID: 9957245

Max Phase: Preclinical

Molecular Formula: C30H50O5

Molecular Weight: 490.73

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Didodecanoylphloroglucinol | DIDODECANOYLPHLOROGLUCINOL|144337-28-0|1,1'-(2,4,6-Trihydroxy-1,3-phenylene)bis(dodecan-1-one)|CHEMBL470757|1-(3-DODECANOYL-2,4,6-TRIHYDROXYPHENYL)DODECAN-1-ONE|5S62FD4P9Z|SCHEMBL9188500|BDBM50256011|MFCD30719300|2,4-Didodecanoyl-1,3,5-benzenetriol|1,1''-(2,4,6-trihydroxy-1,3-phenylene)didodecan-1-one|1,1'-(2,4,6-trihydroxy-1,3-phenylene)bis-1-dodecanone|1,1'-(2,4,6-Trihydroxy-1,3-phenylene)bis[1-dodecanone]|1-(3-Dodecanoyl-2,4,6-tris(oxidanyl)phenyl)dodecan-1-one|1-Show More⌵

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

Standard InChI:  InChI=1S/C30H50O5/c1-3-5-7-9-11-13-15-17-19-21-24(31)28-26(33)23-27(34)29(30(28)35)25(32)22-20-18-16-14-12-10-8-6-4-2/h23,33-35H,3-22H2,1-2H3

Standard InChI Key:  AIKYCZDMJFKXLS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA470757

   DIDODECANOYLPHLOROGLUCINOL

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: 490.73

Molecular Weight (Monoisotopic): 490.3658

AlogP: 9.01

#Rotatable Bonds: 22

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: 7.41

CX Basic pKa: ┄

CX LogP: 12.18

CX LogD: 11.88

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.11

Np Likeness Score: 0.54

References

1. Bharate SB, Rodge A, Joshi RK, Kaur J, Srinivasan S, Kumar SS, Kulkarni-Almeida A, Balachandran S, Balakrishnan A, Vishwakarma RA..  (2008)  Discovery of diacylphloroglucinols as a new class of GPR40 (FFAR1) agonists.,  18  (24): [PMID:18993064] [10.1016/j.bmcl.2008.10.085]

2. 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