N-(5-Chlorothiazol-2-yl)-4-(3-(trifluoromethyl)phenoxy)butanamide

ID: ALA4435131

Chembl Id: CHEMBL4435131

PubChem CID: 155510895

Max Phase: Preclinical

Molecular Formula: C14H12ClF3N2O2S

Molecular Weight: 364.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCOc1cccc(C(F)(F)F)c1)Nc1ncc(Cl)s1

Standard InChI:  InChI=1S/C14H12ClF3N2O2S/c15-11-8-19-13(23-11)20-12(21)5-2-6-22-10-4-1-3-9(7-10)14(16,17)18/h1,3-4,7-8H,2,5-6H2,(H,19,20,21)

Standard InChI Key:  FIJNLINEUGMZSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4435131

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 364.78

Molecular Weight (Monoisotopic): 364.0260

AlogP: 4.61

#Rotatable Bonds: 6

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.97

CX Basic pKa: ┄

CX LogP: 4.24

CX LogD: 4.15

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -1.99

References

1. Nguyen W, Jacobson J, Jarman KE, Jousset Sabroux H, Harty L, McMahon J, Lewin SR, Purcell DF, Sleebs BE..  (2019)  Identification of 5-Substituted 2-Acylaminothiazoles That Activate Tat-Mediated Transcription in HIV-1 Latency Models.,  62  (10): [PMID:30973727] [10.1021/acs.jmedchem.9b00462]

Source

Source(1):

• Scientific Literature