N-tert-butyl-2-(3-chloro-4-hydroxyphenyl)acetamide

ID: ALA578932

Chembl Id: CHEMBL578932

PubChem CID: 16221529

Max Phase: Preclinical

Molecular Formula: C12H16ClNO2

Molecular Weight: 241.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(=O)Cc1ccc(O)c(Cl)c1

Standard InChI:  InChI=1S/C12H16ClNO2/c1-12(2,3)14-11(16)7-8-4-5-10(15)9(13)6-8/h4-6,15H,7H2,1-3H3,(H,14,16)

Standard InChI Key:  FDCKZXMLRWATKY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA578932

   N-tert-butyl-2-(3-chloro-4-hydroxyphenyl)acetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 241.72

Molecular Weight (Monoisotopic): 241.0870

AlogP: 2.50

#Rotatable Bonds: 2

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.93

CX Basic pKa:

CX LogP: 2.38

CX LogD: 2.27

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.84

Np Likeness Score: -0.94

References

1. Davis RA, Innocenti A, Poulsen SA, Supuran CT..  (2010)  Carbonic anhydrase inhibitors. Identification of selective inhibitors of the human mitochondrial isozymes VA and VB over the cytosolic isozymes I and II from a natural product-based phenolic library.,  18  (1): [PMID:19962903] [10.1016/j.bmc.2009.11.021]

2. Davis RA, Hofmann A, Osman A, Hall RA, Mühlschlegel FA, Vullo D, Innocenti A, Supuran CT, Poulsen SA..  (2011)  Natural product-based phenols as novel probes for mycobacterial and fungal carbonic anhydrases.,  54  (6): [PMID:21332115] [10.1021/jm1013242]

Source

Source(1):

• Scientific Literature