N-[(5-Tetralinylmethyl)thiazol-2-yl]cyclohexanecarboxamide

ID: ALA4224888

Chembl Id: CHEMBL4224888

PubChem CID: 145968510

Max Phase: Preclinical

Molecular Formula: C21H26N2OS

Molecular Weight: 354.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ncc(Cc2cccc3c2CCCC3)s1)C1CCCCC1

Standard InChI:  InChI=1S/C21H26N2OS/c24-20(16-8-2-1-3-9-16)23-21-22-14-18(25-21)13-17-11-6-10-15-7-4-5-12-19(15)17/h6,10-11,14,16H,1-5,7-9,12-13H2,(H,22,23,24)

Standard InChI Key:  ZXCKNVXYQZTGNX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4224888

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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: 354.52

Molecular Weight (Monoisotopic): 354.1766

AlogP: 5.13

#Rotatable Bonds: 4

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: 8.01

CX Basic pKa: 0.22

CX LogP: 6.34

CX LogD: 6.25

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: -1.39

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