5-ethynylthiophene-2-carbohydroxamic acid

ID: ALA4779796

PubChem CID: 71513761

Max Phase: Preclinical

Molecular Formula: C7H5NO2S

Molecular Weight: 167.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#Cc1ccc(C(=O)NO)s1

Standard InChI:  InChI=1S/C7H5NO2S/c1-2-5-3-4-6(11-5)7(9)8-10/h1,3-4,10H,(H,8,9)

Standard InChI Key:  KPBJLFAWHZIGBH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   12.7208  -11.9842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0540  -11.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3060  -10.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1315  -10.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3876  -11.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1855  -11.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9792  -11.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2561  -11.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0425  -12.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6719  -11.1328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8740  -11.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  3  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4779796

   5-ethynyl-N-hydroxythiophene-2-carboxamide

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: 167.19

Molecular Weight (Monoisotopic): 167.0041

AlogP: 0.85

#Rotatable Bonds: 1

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.49

CX Basic pKa: ┄

CX LogP: 1.02

CX LogD: 0.98

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.37

Np Likeness Score: -0.45

References

1. Bancet A,Raingeval C,Lomberget T,Le Borgne M,Guichou JF,Krimm I.  (2020)  Fragment Linking Strategies for Structure-Based Drug Design.,  63  (20.0): [PMID:32539387] [10.1021/acs.jmedchem.0c00242]

Source

Source(1):

• Scientific Literature