ID: ALA485614

Max Phase: Preclinical

Molecular Formula: C30H50O4

Molecular Weight: 474.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCC(=O)c1cc(C(=O)CCCCCCCCCCC)c(O)cc1O

Standard InChI:  InChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-19-21-27(31)25-23-26(30(34)24-29(25)33)28(32)22-20-18-16-14-12-10-8-6-4-2/h23-24,33-34H,3-22H2,1-2H3

Standard InChI Key:  WUVPXYNLBRCQBZ-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: 474.73

Molecular Weight (Monoisotopic): 474.3709

AlogP: 9.30

#Rotatable Bonds: 22

Polar Surface Area: 74.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.19

CX Basic pKa:

CX LogP: 11.18

CX LogD: 10.75

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.13

Np Likeness Score: 0.28

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