N-[5-(2-Pyridinylmethyl)thiazol-2-yl]-3-cyclohexanepropanamide

ID: ALA4227845

Chembl Id: CHEMBL4227845

PubChem CID: 145969763

Max Phase: Preclinical

Molecular Formula: C18H23N3OS

Molecular Weight: 329.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCC1CCCCC1)Nc1ncc(Cc2ccccn2)s1

Standard InChI:  InChI=1S/C18H23N3OS/c22-17(10-9-14-6-2-1-3-7-14)21-18-20-13-16(23-18)12-15-8-4-5-11-19-15/h4-5,8,11,13-14H,1-3,6-7,9-10,12H2,(H,20,21,22)

Standard InChI Key:  FATHCVKRQAJKCT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4227845

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 329.47

Molecular Weight (Monoisotopic): 329.1562

AlogP: 4.43

#Rotatable Bonds: 6

Polar Surface Area: 54.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.03

CX Basic pKa: 4.58

CX LogP: 4.18

CX LogD: 4.09

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -1.84

References

1. Ishita K, Stefanopoulos S, Khalil A, Cheng X, Tjarks W, Rappleye CA..  (2018)  Synthesis and biological evaluation of aminothiazoles against Histoplasma capsulatum and Cryptococcus neoformans.,  26  (9): [PMID:29580849] [10.1016/j.bmc.2018.01.024]

Source

Source(1):

• Scientific Literature