N-(3-aminophenyl)-2-hydroxybenzamide

ID: ALA4514050

PubChem CID: 2725434

Max Phase: Preclinical

Molecular Formula: C13H12N2O2

Molecular Weight: 228.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1cccc(NC(=O)c2ccccc2O)c1

Standard InChI:  InChI=1S/C13H12N2O2/c14-9-4-3-5-10(8-9)15-13(17)11-6-1-2-7-12(11)16/h1-8,16H,14H2,(H,15,17)

Standard InChI Key:  NIVASJPUHRPIBF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    9.3922   -4.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3910   -4.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0991   -5.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8087   -4.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -4.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0973   -3.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0948   -2.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5120   -3.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2213   -4.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5090   -2.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9275   -3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6351   -4.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3408   -3.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3382   -2.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6239   -2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9212   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6180   -1.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514050

   N-(3-aminophenyl)-2-hydroxybenzamide

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: 228.25

Molecular Weight (Monoisotopic): 228.0899

AlogP: 2.23

#Rotatable Bonds: 2

Polar Surface Area: 75.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.93

CX Basic pKa: 3.80

CX LogP: 1.93

CX LogD: 1.82

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: -1.07

References

1. Ruiz V, Czyzyk DJ, Valhondo M, Jorgensen WL, Anderson KS..  (2019)  Novel allosteric covalent inhibitors of bifunctional Cryptosporidium hominis TS-DHFR from parasitic protozoa identified by virtual screening.,  29  (11): [PMID:30929953] [10.1016/j.bmcl.2019.03.022]

Source

Source(1):

• Scientific Literature