N-(5-Benzylthiazol-2-yl)-3-cyclohexylpropanamide

ID: ALA3394553

Chembl Id: CHEMBL3394553

PubChem CID: 118726193

Max Phase: Preclinical

Molecular Formula: C19H24N2OS

Molecular Weight: 328.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCC1CCCCC1)Nc1ncc(Cc2ccccc2)s1

Standard InChI:  InChI=1S/C19H24N2OS/c22-18(12-11-15-7-3-1-4-8-15)21-19-20-14-17(23-19)13-16-9-5-2-6-10-16/h2,5-6,9-10,14-15H,1,3-4,7-8,11-13H2,(H,20,21,22)

Standard InChI Key:  ITLNLKAWTBJEQP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3394553

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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: 328.48

Molecular Weight (Monoisotopic): 328.1609

AlogP: 5.03

#Rotatable Bonds: 6

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.05

CX Basic pKa: 0.23

CX LogP: 5.52

CX LogD: 5.44

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: -1.49

References

1. Khalil A, Edwards JA, Rappleye CA, Tjarks W..  (2015)  Design, synthesis, and biological evaluation of aminothiazole derivatives against the fungal pathogens Histoplasma capsulatum and Cryptococcus neoformans.,  23  (3): [PMID:25543205] [10.1016/j.bmc.2014.12.006]

2. 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