ID: ALA1092432

Max Phase: Preclinical

Molecular Formula: C33H28F2N2O5S

Molecular Weight: 602.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCc1ccc(COc2cccnc2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1

Standard InChI:  InChI=1S/C33H28F2N2O5S/c34-30-13-12-29(20-31(30)35)43(39,40)37-33(38)14-11-26-10-8-24(22-42-28-6-3-16-36-21-28)19-32(26)41-17-15-23-7-9-25-4-1-2-5-27(25)18-23/h1-10,12-13,16,18-21H,11,14-15,17,22H2,(H,37,38)

Standard InChI Key:  LIBMRMOJDPGDBB-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: 602.66

Molecular Weight (Monoisotopic): 602.1687

AlogP: 6.15

#Rotatable Bonds: 12

Polar Surface Area: 94.59

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.23

CX Basic pKa: 4.78

CX LogP: 4.80

CX LogD: 5.38

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: -1.12

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