N-[5-(4-Quinolinylmethyl)thiazol-2-yl]cyclohexanecarboxamide

ID: ALA4227462

Chembl Id: CHEMBL4227462

PubChem CID: 145967914

Max Phase: Preclinical

Molecular Formula: C20H21N3OS

Molecular Weight: 351.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ncc(Cc2ccnc3ccccc23)s1)C1CCCCC1

Standard InChI:  InChI=1S/C20H21N3OS/c24-19(14-6-2-1-3-7-14)23-20-22-13-16(25-20)12-15-10-11-21-18-9-5-4-8-17(15)18/h4-5,8-11,13-14H,1-3,6-7,12H2,(H,22,23,24)

Standard InChI Key:  ULJGBKVTAWNQKY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4227462

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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: 351.48

Molecular Weight (Monoisotopic): 351.1405

AlogP: 4.80

#Rotatable Bonds: 4

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: 8.01

CX Basic pKa: 4.51

CX LogP: 5.05

CX LogD: 4.96

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -1.69

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