ID: ALA3895324

Max Phase: Preclinical

Molecular Formula: C22H36O5

Molecular Weight: 380.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)C(=O)C(C)(C)[C@H]1O

Standard InChI:  InChI=1S/C22H36O5/c1-4-5-8-11-16(23)14-15-18-17(20(26)22(2,3)21(18)27)12-9-6-7-10-13-19(24)25/h6,9,14-18,21,23,27H,4-5,7-8,10-13H2,1-3H3,(H,24,25)/b9-6-,15-14+/t16-,17+,18+,21-/m0/s1

Standard InChI Key:  HMHNXLVVOUOPHR-AOBFYLGBSA-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: 380.53

Molecular Weight (Monoisotopic): 380.2563

AlogP: 3.89

#Rotatable Bonds: 12

Polar Surface Area: 94.83

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.30

CX Basic pKa:

CX LogP: 4.32

CX LogD: 1.36

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.35

Np Likeness Score: 1.95

References

1.  (2015)  Treatment of inflammatory bowel disease, 

Source

Source(1):

• BindingDB Database