4-((5-Chloropyridin-3-yl)oxy)-N-(5-methylthiazol-2-yl)butanamide

ID: ALA4445805

Chembl Id: CHEMBL4445805

PubChem CID: 155518226

Max Phase: Preclinical

Molecular Formula: C13H14ClN3O2S

Molecular Weight: 311.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cnc(NC(=O)CCCOc2cncc(Cl)c2)s1

Standard InChI:  InChI=1S/C13H14ClN3O2S/c1-9-6-16-13(20-9)17-12(18)3-2-4-19-11-5-10(14)7-15-8-11/h5-8H,2-4H2,1H3,(H,16,17,18)

Standard InChI Key:  XUPYCHMBUNHQEX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4445805

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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: 311.79

Molecular Weight (Monoisotopic): 311.0495

AlogP: 3.30

#Rotatable Bonds: 6

Polar Surface Area: 64.11

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.08

CX Basic pKa: 2.93

CX LogP: 2.63

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.83

Np Likeness Score: -2.32

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