6-(2-{4-[Bis-(4-fluoro-phenyl)-methylene]-piperidin-1-yl}-ethyl)-7-methyl-thiazolo[3,2-a]pyrimidin-5-one

ID: ALA267777

Chembl Id: CHEMBL267777

Cas Number: 87051-43-2

PubChem CID: 5074

Product Number: R134050

Max Phase: Phase

Molecular Formula: C27H25F2N3OS

Molecular Weight: 477.58

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Ritanserin | NSC-758470 | R 55,667 | R-55667 | ritanserin|87051-43-2|Tiserton|Ritanserina|Ritanserine|Ritanserinum|R-55667|R 55,667|6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one|6-(2-(4-(bis(4-fluorophenyl)methylene)piperidin-1-yl)ethyl)-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one|MFCD00069341|6-(2-(4-(Bis(p-fluorophenyl)methylene)-piperidino)ethyl)-7-methyl-5H-thiazolo-(3,2-a)pyrimidin-5-one|NSC-758470|MLS000069360|CHEMBL267777|6-(2-(4Show More⌵

Canonical SMILES:  Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3

Standard InChI Key:  JUQLTPCYUFPYKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA267777

   RITANSERIN

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 477.58

Molecular Weight (Monoisotopic): 477.1686

AlogP: 5.48

#Rotatable Bonds: 5

Polar Surface Area: 37.61

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.00

CX LogP: 5.31

CX LogD: 4.61

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.36

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Source

Source(8):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• Patent Bioactivity Data
• SARS-CoV-2 Screening Data 2020-21
• EUbOPEN Chemogenomic Library
• IMI-CARE SARS-CoV-2 Data