Rac-(3R,4R)-N-(benzo[d]thiazol-5-yl)-3-fluoro-1-((2-methylthiazol-5-yl)sulfonyl)piperidine-4-carboxamide

ID: ALA5218449

Chembl Id: CHEMBL5218449

PubChem CID: 168298068

Max Phase: Preclinical

Molecular Formula: C17H17FN4O3S3

Molecular Weight: 440.55

Names and Identifiers

Canonical SMILES:  Cc1ncc(S(=O)(=O)N2CC[C@H](C(=O)Nc3ccc4scnc4c3)[C@@H](F)C2)s1

Standard InChI:  InChI=1S/C17H17FN4O3S3/c1-10-19-7-16(27-10)28(24,25)22-5-4-12(13(18)8-22)17(23)21-11-2-3-15-14(6-11)20-9-26-15/h2-3,6-7,9,12-13H,4-5,8H2,1H3,(H,21,23)/t12-,13-/m0/s1

Standard InChI Key:  QSZUIVPHVBAFMS-STQMWFEESA-N

Alternative Forms

1. Parent:

   

   ALA5218449

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 440.55

Molecular Weight (Monoisotopic): 440.0447

AlogP: 3.05

#Rotatable Bonds: 4

Polar Surface Area: 92.26

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.40

CX Basic pKa: 2.28

CX LogP: 1.59

CX LogD: 1.59

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -2.12

References

1. Capstick RA, Whomble D, Orsi DL, Felts AS, Rodriguez AL, Vinson PN, Chang S, Blobaum AL, Niswender CM, Conn PJ, Jones CK, Lindsley CW, Han C..  (2022)  Discovery of a potent M₅ antagonist with improved clearance profile. Part 1: Piperidine amide-based antagonists.,  76  [PMID:36113671] [10.1016/j.bmcl.2022.128988]

Source

Source(1):

• Scientific Literature