ID: ALA3977559

Max Phase: Preclinical

Molecular Formula: C23H26ClFN2O4

Molecular Weight: 448.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)COC[C@H]1CC[C@H](CNC(=O)N(c2ccccc2)c2ccc(Cl)c(F)c2)CC1

Standard InChI:  InChI=1S/C23H26ClFN2O4/c24-20-11-10-19(12-21(20)25)27(18-4-2-1-3-5-18)23(30)26-13-16-6-8-17(9-7-16)14-31-15-22(28)29/h1-5,10-12,16-17H,6-9,13-15H2,(H,26,30)(H,28,29)/t16-,17-

Standard InChI Key:  UWOQFCDLJUCQRY-QAQDUYKDSA-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: 448.92

Molecular Weight (Monoisotopic): 448.1565

AlogP: 5.23

#Rotatable Bonds: 8

Polar Surface Area: 78.87

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.21

CX Basic pKa:

CX LogP: 4.53

CX LogD: 1.50

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.58

Np Likeness Score: -1.34

References

1.  (2014)  Modulators of the prostacyclin (PGI2) receptor useful for the treatment of disorders related thereto, 

Source

Source(1):

• Patent Bioactivity Data