ID: ALA483761

Max Phase: Preclinical

Molecular Formula: C30H52O4

Molecular Weight: 476.74

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C30H52O4/c1-3-5-7-9-11-13-15-16-18-20-22-25-27(32)24-28(33)29(30(25)34)26(31)23-21-19-17-14-12-10-8-6-4-2/h24,32-34H,3-23H2,1-2H3

Standard InChI Key:  SOUJLPAHIQSVAN-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: 476.74

Molecular Weight (Monoisotopic): 476.3866

AlogP: 9.37

#Rotatable Bonds: 22

Polar Surface Area: 77.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.28

CX Basic pKa:

CX LogP: 12.03

CX LogD: 11.97

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.11

Np Likeness Score: 0.79

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