(6-((4-tert-Butylbenzyl)(pyridine-3-sulfonyl)aminomethyl)-1H-indol-1-yl)acetic Acid Trifluoroacetate

ID: ALA4527224

PubChem CID: 155544327

Max Phase: Preclinical

Molecular Formula: C29H30F3N3O6S

Molecular Weight: 491.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(CN(Cc2ccc3ccn(CC(=O)O)c3c2)S(=O)(=O)c2cccnc2)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C27H29N3O4S.C2HF3O2/c1-27(2,3)23-10-7-20(8-11-23)17-30(35(33,34)24-5-4-13-28-16-24)18-21-6-9-22-12-14-29(19-26(31)32)25(22)15-21;3-2(4,5)1(6)7/h4-16H,17-19H2,1-3H3,(H,31,32);(H,6,7)

Standard InChI Key:  SKGINFCXLCGSIF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

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

Calculated Properties

Molecular Weight: 491.61

Molecular Weight (Monoisotopic): 491.1879

AlogP: 4.81

#Rotatable Bonds: 8

Polar Surface Area: 92.50

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.58

CX Basic pKa: 1.08

CX LogP: 4.60

CX LogD: 1.25

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.64

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