ID: ALA4213284

Max Phase: Preclinical

Molecular Formula: C32H26F2N4O6

Molecular Weight: 600.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(c2nc3ccc(F)cc3o2)CC(NC(=O)c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)cc3c2)=NO1

Standard InChI:  InChI=1S/C32H26F2N4O6/c1-32(31-35-25-13-9-21(34)16-26(25)43-31)17-27(37-44-32)36-29(41)18-6-12-24-19(14-18)15-23(4-2-3-5-28(39)40)38(30(24)42)22-10-7-20(33)8-11-22/h6-16H,2-5,17H2,1H3,(H,39,40)(H,36,37,41)

Standard InChI Key:  CYRBKPNZZYCDOH-UHFFFAOYSA-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: 600.58

Molecular Weight (Monoisotopic): 600.1820

AlogP: 5.59

#Rotatable Bonds: 8

Polar Surface Area: 136.02

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.65

CX Basic pKa: 0.45

CX LogP: 5.18

CX LogD: 1.86

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.22

Np Likeness Score: -0.52

References

1. Huang X, Rao A, Zhou W, Aslanian R, Nargund R, Buevich A, Zhang LK, Qiu H, Yang X, Garlisi CG, Correll C, Palani A..  (2017)  The synthesis of 2,3,6-trisubstituted 1-oxo-1,2-dihydroisoquinolines as potent CRTh2 antagonists.,  27  (23): [PMID:29110986] [10.1016/j.bmcl.2017.07.064]

Source

Source(1):

• Scientific Literature