4-(4-Chloro-3-methylphenoxy)-N-(5-chlorothiazol-2-yl)butanamide

ID: ALA4552693

Chembl Id: CHEMBL4552693

PubChem CID: 145420166

Max Phase: Preclinical

Molecular Formula: C14H14Cl2N2O2S

Molecular Weight: 345.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(OCCCC(=O)Nc2ncc(Cl)s2)ccc1Cl

Standard InChI:  InChI=1S/C14H14Cl2N2O2S/c1-9-7-10(4-5-11(9)15)20-6-2-3-13(19)18-14-17-8-12(16)21-14/h4-5,7-8H,2-3,6H2,1H3,(H,17,18,19)

Standard InChI Key:  PFQYNYXEUOGYNE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4552693

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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: 345.25

Molecular Weight (Monoisotopic): 344.0153

AlogP: 4.56

#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: 4.48

CX LogD: 4.39

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -1.90

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]

2. Nguyen W,Jacobson J,Jarman KE,Blackmore TR,Sabroux HJ,Lewin SR,Purcell DF,Sleebs BE.  (2020)  Optimization of 5-substituted thiazolyl ureas and 6-substituted imidazopyridines as potential HIV-1 latency reversing agents.,  195  [PMID:32251744] [10.1016/j.ejmech.2020.112254]

Source

Source(1):

• Scientific Literature