US9255090, 307

ID: ALA3986652

PubChem CID: 89649219

Max Phase: Preclinical

Molecular Formula: C29H25F4NO5

Molecular Weight: 543.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1ccc(OCC(F)(F)F)c(-c2ccc(F)c3c2CN(C(=O)CC2COc4ccccc42)CC3)c1

Standard InChI:  InChI=1S/C29H25F4NO5/c30-24-7-6-20(22-11-17(12-28(36)37)5-8-26(22)39-16-29(31,32)33)23-14-34(10-9-21(23)24)27(35)13-18-15-38-25-4-2-1-3-19(18)25/h1-8,11,18H,9-10,12-16H2,(H,36,37)

Standard InChI Key:  ZSNLBUJUWVMNBH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3986652

   2-[3-[2-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-(2,2,2-trifluoroethoxy)phenyl]acetic acid

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: 543.51

Molecular Weight (Monoisotopic): 543.1669

AlogP: 5.51

#Rotatable Bonds: 7

Polar Surface Area: 76.07

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.21

CX Basic pKa: ┄

CX LogP: 4.97

CX LogD: 1.94

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.40

Np Likeness Score: -0.57

References

1.  (2016)  Heterocyclyl derivatives and their use as prostaglandin D2 receptor modulators, 

Source

Source(1):

• BindingDB Database