N-[5-(7-Benzothiophenylmethyl)thiazol-2-yl]cyclohexanecarboxamide

ID: ALA4228173

Chembl Id: CHEMBL4228173

PubChem CID: 145968891

Max Phase: Preclinical

Molecular Formula: C19H20N2OS2

Molecular Weight: 356.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ncc(Cc2cccc3ccsc23)s1)C1CCCCC1

Standard InChI:  InChI=1S/C19H20N2OS2/c22-18(14-5-2-1-3-6-14)21-19-20-12-16(24-19)11-15-8-4-7-13-9-10-23-17(13)15/h4,7-10,12,14H,1-3,5-6,11H2,(H,20,21,22)

Standard InChI Key:  JAGBYRKHFNSYHB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4228173

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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: 356.52

Molecular Weight (Monoisotopic): 356.1017

AlogP: 5.47

#Rotatable Bonds: 4

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.01

CX Basic pKa: 0.20

CX LogP: 5.77

CX LogD: 5.68

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: -2.05

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