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

ID: ALA4460170

Chembl Id: CHEMBL4460170

PubChem CID: 155528001

Max Phase: Preclinical

Molecular Formula: C15H12F3N3O2S

Molecular Weight: 355.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cnc(NC(=O)CCCOc2cccc(C(F)(F)F)c2)s1

Standard InChI:  InChI=1S/C15H12F3N3O2S/c16-15(17,18)10-3-1-4-11(7-10)23-6-2-5-13(22)21-14-20-9-12(8-19)24-14/h1,3-4,7,9H,2,5-6H2,(H,20,21,22)

Standard InChI Key:  AIIJTSQACVTWQL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4460170

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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: 355.34

Molecular Weight (Monoisotopic): 355.0602

AlogP: 3.83

#Rotatable Bonds: 6

Polar Surface Area: 75.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.93

CX Basic pKa: ┄

CX LogP: 3.46

CX LogD: 3.36

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.80

Np Likeness Score: -2.04

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