N-Hydroxy-5-methyl[1,1'-biphenyl]-2-carboxamide

ID: ALA4792528

PubChem CID: 162671103

Max Phase: Preclinical

Molecular Formula: C14H13NO2

Molecular Weight: 227.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)NO)c(-c2ccccc2)c1

Standard InChI:  InChI=1S/C14H13NO2/c1-10-7-8-12(14(16)15-17)13(9-10)11-5-3-2-4-6-11/h2-9,17H,1H3,(H,15,16)

Standard InChI Key:  ZJBGOBTZSDPHRB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   18.9152  -16.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6241  -16.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6246  -17.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3327  -17.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0402  -17.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0351  -16.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3265  -16.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7497  -17.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7532  -18.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4556  -17.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1651  -17.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7382  -16.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4488  -16.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1534  -16.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1485  -15.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4332  -14.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7315  -15.2484    0.0000 C   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  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  6 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4792528

   ---

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: 227.26

Molecular Weight (Monoisotopic): 227.0946

AlogP: 2.78

#Rotatable Bonds: 2

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.00

CX Basic pKa: ┄

CX LogP: 2.98

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.61

Np Likeness Score: -0.66

References

1. Mak JYW,Wu KC,Gupta PK,Barbero S,McLaughlin MG,Lucke AJ,Tng J,Lim J,Loh Z,Sweet MJ,Reid RC,Liu L,Fairlie DP.  (2021)  HDAC7 Inhibition by Phenacetyl and Phenylbenzoyl Hydroxamates.,  64  (4.0): [PMID:33570940] [10.1021/acs.jmedchem.0c01967]

Source

Source(1):

• Scientific Literature