N-((4-methoxy-1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl)-4-(3-methylpyridin-4-yl)piperazine-1-carboxamide

ID: ALA5268186

Chembl Id: CHEMBL5268186

Max Phase: Preclinical

Molecular Formula: C18H28N4O4S

Molecular Weight: 396.51

Names and Identifiers

Canonical SMILES:  COC1(CNC(=O)N2CCN(c3ccncc3C)CC2)CCCS(=O)(=O)C1

Standard InChI:  InChI=1S/C18H28N4O4S/c1-15-12-19-6-4-16(15)21-7-9-22(10-8-21)17(23)20-13-18(26-2)5-3-11-27(24,25)14-18/h4,6,12H,3,5,7-11,13-14H2,1-2H3,(H,20,23)

Standard InChI Key:  NUIYYNJXJOJUSI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5268186

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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: 396.51

Molecular Weight (Monoisotopic): 396.1831

AlogP: 0.82

#Rotatable Bonds: 4

Polar Surface Area: 91.84

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.14

CX LogP: -0.48

CX LogD: -1.41

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.81

Np Likeness Score: -1.20

References

1. Müller J, Klein R, Tarkhanova O, Gryniukova A, Borysko P, Merkl S, Ruf M, Neumann A, Gastreich M, Moroz YS, Klebe G, Glinca S..  (2022)  Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.,  65  (23.0): [PMID:36069712] [10.1021/acs.jmedchem.2c00813]

Source

Source(1):

• Scientific Literature