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

ID: ALA4226808

Chembl Id: CHEMBL4226808

PubChem CID: 145971116

Max Phase: Preclinical

Molecular Formula: C23H30N2OS

Molecular Weight: 382.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3c2CCCC3)s1

Standard InChI:  InChI=1S/C23H30N2OS/c26-22(14-13-17-7-2-1-3-8-17)25-23-24-16-20(27-23)15-19-11-6-10-18-9-4-5-12-21(18)19/h6,10-11,16-17H,1-5,7-9,12-15H2,(H,24,25,26)

Standard InChI Key:  JZHDWWOLRXANAV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4226808

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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: 382.57

Molecular Weight (Monoisotopic): 382.2079

AlogP: 5.91

#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: 0.22

CX LogP: 6.98

CX LogD: 6.89

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -1.13

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