N-(5-methylthiazol-2-yl)-4-phenoxybutanamide

ID: ALA4583543

Chembl Id: CHEMBL4583543

PubChem CID: 2673048

Max Phase: Preclinical

Molecular Formula: C14H16N2O2S

Molecular Weight: 276.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cnc(NC(=O)CCCOc2ccccc2)s1

Standard InChI:  InChI=1S/C14H16N2O2S/c1-11-10-15-14(19-11)16-13(17)8-5-9-18-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9H2,1H3,(H,15,16,17)

Standard InChI Key:  MWHQQWNHUURCGY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4583543

   N-(5-methyl-1,3-thiazol-2-yl)-4-phenoxybutanamide

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: 276.36

Molecular Weight (Monoisotopic): 276.0932

AlogP: 3.25

#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: 8.08

CX Basic pKa: 0.52

CX LogP: 3.24

CX LogD: 3.16

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.82

Np Likeness Score: -2.02

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