US9422273, 12a

ID: ALA3972583

PubChem CID: 56649302

Max Phase: Preclinical

Molecular Formula: C29H38F4N4O5S

Molecular Weight: 630.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccc(F)cc1CN1CCC[C@H]1c1nc(C(=O)NCCCCC2CCCCC2)co1)NS(=O)(=O)C(F)(F)F

Standard InChI:  InChI=1S/C29H38F4N4O5S/c30-23-13-11-21(12-14-26(38)36-43(40,41)29(31,32)33)22(17-23)18-37-16-6-10-25(37)28-35-24(19-42-28)27(39)34-15-5-4-9-20-7-2-1-3-8-20/h11,13,17,19-20,25H,1-10,12,14-16,18H2,(H,34,39)(H,36,38)/t25-/m0/s1

Standard InChI Key:  BJUUQOLZOPQZKM-VWLOTQADSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3972583

   N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide

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

Calculated Properties

Molecular Weight: 630.70

Molecular Weight (Monoisotopic): 630.2499

AlogP: 5.53

#Rotatable Bonds: 13

Polar Surface Area: 121.61

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.06

CX Basic pKa: 6.11

CX LogP: 4.82

CX LogD: 5.16

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: -0.77

References

1.  (2016)  Compounds act at multiple prostaglandin receptors giving a general anti-inflammatory response, 

Source

Source(1):

• BindingDB Database