ID: ALA1090937

Max Phase: Preclinical

Molecular Formula: C28H28F2N4O4S

Molecular Weight: 554.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCOc1cc(Cn2cccn2)ccc1CCC(=O)NS(=O)(=O)c1ccc(F)c(F)c1)c1ccccc1

Standard InChI:  InChI=1S/C28H28F2N4O4S/c1-33(23-6-3-2-4-7-23)16-17-38-27-18-21(20-34-15-5-14-31-34)8-9-22(27)10-13-28(35)32-39(36,37)24-11-12-25(29)26(30)19-24/h2-9,11-12,14-15,18-19H,10,13,16-17,20H2,1H3,(H,32,35)

Standard InChI Key:  ZWOPMKWUZFDTBT-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: 554.62

Molecular Weight (Monoisotopic): 554.1799

AlogP: 4.16

#Rotatable Bonds: 12

Polar Surface Area: 93.53

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.41

CX Basic pKa: 3.28

CX LogP: 4.19

CX LogD: 4.09

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -2.03

References

1. Asada M, Obitsu T, Kinoshita A, Nakai Y, Nagase T, Sugimoto I, Tanaka M, Takizawa H, Yoshikawa K, Sato K, Narita M, Ohuchida S, Nakai H, Toda M..  (2010)  Discovery of novel N-acylsulfonamide analogs as potent and selective EP3 receptor antagonists.,  20  (8): [PMID:20346663] [10.1016/j.bmcl.2010.02.034]

Source

Source(1):

• Scientific Literature