ID: ALA3586309

Max Phase: Preclinical

Molecular Formula: C24H22N2O2S

Molecular Weight: 402.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2

Standard InChI:  InChI=1S/C24H22N2O2S/c1-27-22-12-18(21-16-29-23-7-3-2-6-20(21)23)11-19-15-26(9-10-28-24(19)22)14-17-5-4-8-25-13-17/h2-8,11-13,16H,9-10,14-15H2,1H3

Standard InChI Key:  BJCNATUOCUEACR-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: 402.52

Molecular Weight (Monoisotopic): 402.1402

AlogP: 5.37

#Rotatable Bonds: 4

Polar Surface Area: 34.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.65

CX LogP: 4.46

CX LogD: 4.39

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -1.38

References

1. Fox BM, Beck HP, Roveto PM, Kayser F, Cheng Q, Dou H, Williamson T, Treanor J, Liu H, Jin L, Xu G, Ma J, Wang S, Olson SH..  (2015)  A selective prostaglandin E2 receptor subtype 2 (EP2) antagonist increases the macrophage-mediated clearance of amyloid-beta plaques.,  58  (13): [PMID:26061158] [10.1021/acs.jmedchem.5b00567]

Source

Source(1):

• Scientific Literature