ID: ALA3964563

Max Phase: Preclinical

Molecular Formula: C24H32O5

Molecular Weight: 400.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)C(=O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/C(O)Cc2ccccc2)[C@@H]1O

Standard InChI:  InChI=1S/C24H32O5/c1-24(2)22(28)19(12-8-3-4-9-13-21(26)27)20(23(24)29)15-14-18(25)16-17-10-6-5-7-11-17/h3,5-8,10-11,14-15,18-20,23,25,29H,4,9,12-13,16H2,1-2H3,(H,26,27)/b8-3-,15-14+/t18?,19-,20-,23+/m1/s1

Standard InChI Key:  BHGLRNRVCYDAJB-PGLZQVPMSA-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: 400.52

Molecular Weight (Monoisotopic): 400.2250

AlogP: 3.55

#Rotatable Bonds: 10

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: 4.12

CX LogD: 1.16

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: 1.59

References

1.  (2015)  Treatment of inflammatory bowel disease, 

Source

Source(1):

• BindingDB Database