ID: ALA4539881

Max Phase: Preclinical

Molecular Formula: C24H29ClN4O4S

Molecular Weight: 468.58

Molecule Type: Unknown

Representations

Canonical SMILES:  Cl.O=C(O)CNc1cccc(CN(CCCCCc2ccccc2)S(=O)(=O)c2cccnc2)n1

Standard InChI:  InChI=1S/C24H28N4O4S.ClH/c29-24(30)18-26-23-14-7-12-21(27-23)19-28(33(31,32)22-13-8-15-25-17-22)16-6-2-5-11-20-9-3-1-4-10-20;/h1,3-4,7-10,12-15,17H,2,5-6,11,16,18-19H2,(H,26,27)(H,29,30);1H

Standard InChI Key:  QQJZPADQYZVVOQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 468.58

Molecular Weight (Monoisotopic): 468.1831

AlogP: 3.58

#Rotatable Bonds: 13

Polar Surface Area: 112.49

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.04

CX Basic pKa: 5.67

CX LogP: 1.27

CX LogD: -0.04

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -1.36

References

1. Iwamura R, Tanaka M, Okanari E, Kirihara T, Odani-Kawabata N, Shams N, Yoneda K..  (2018)  Identification of a Selective, Non-Prostanoid EP2 Receptor Agonist for the Treatment of Glaucoma: Omidenepag and its Prodrug Omidenepag Isopropyl.,  61  (15): [PMID:29995405] [10.1021/acs.jmedchem.8b00808]

Source

Source(1):

• Scientific Literature