ID: ALA470757

Max Phase: Preclinical

Molecular Formula: C30H50O5

Molecular Weight: 490.73

Molecule Type: Small molecule

Representations

Synonyms (1): Didodecanoylphloroglucinol
Synonyms from Alternative Forms(1):

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

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: 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