4-methyl-N-[3-methylsulfanyl-1-(4-pyridylcarbamoyl)propyl]cyclohexanecarboxamide

ID: ALA5196811

PubChem CID: 4058841

Max Phase: Preclinical

Molecular Formula: C18H27N3O2S

Molecular Weight: 349.50

Names and Identifiers

Canonical SMILES:  CSCCC(NC(=O)C1CCC(C)CC1)C(=O)Nc1ccncc1

Standard InChI:  InChI=1S/C18H27N3O2S/c1-13-3-5-14(6-4-13)17(22)21-16(9-12-24-2)18(23)20-15-7-10-19-11-8-15/h7-8,10-11,13-14,16H,3-6,9,12H2,1-2H3,(H,21,22)(H,19,20,23)

Standard InChI Key:  OCZKGSPGDOPDAI-UHFFFAOYSA-N

Molfile:  

 
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    0.3573    1.6504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9305   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187   -0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5196811

   4-methyl-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]cyclohexane-1-carboxamide

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: 349.50

Molecular Weight (Monoisotopic): 349.1824

AlogP: 3.08

#Rotatable Bonds: 7

Polar Surface Area: 71.09

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.40

CX Basic pKa: 5.63

CX LogP: 2.51

CX LogD: 2.50

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -1.39

References

1. Beltran-Hortelano I, Alcolea V, Font M, Pérez-Silanes S..  (2022)  Examination of multiple Trypanosoma cruzi targets in a new drug discovery approach for Chagas disease.,  58  [PMID:35189560] [10.1016/j.bmc.2021.116577]

Source

Source(1):

• Scientific Literature