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

ID: ALA4540359

Chembl Id: CHEMBL4540359

PubChem CID: 155549712

Max Phase: Preclinical

Molecular Formula: C15H12F6N2O2S

Molecular Weight: 398.33

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H12F6N2O2S/c16-14(17,18)9-3-1-4-10(7-9)25-6-2-5-12(24)23-13-22-8-11(26-13)15(19,20)21/h1,3-4,7-8H,2,5-6H2,(H,22,23,24)

Standard InChI Key:  ZSSUZJKCBCTPDJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4540359

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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: 398.33

Molecular Weight (Monoisotopic): 398.0524

AlogP: 4.98

#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: 7.94

CX Basic pKa: ┄

CX LogP: 4.48

CX LogD: 4.38

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -1.61

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