(4-(hydroxyamino)phenyl)(morpholino)methanone

ID: ALA4441473

PubChem CID: 155515142

Max Phase: Preclinical

Molecular Formula: C11H14N2O3

Molecular Weight: 222.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(NO)cc1)N1CCOCC1

Standard InChI:  InChI=1S/C11H14N2O3/c14-11(13-5-7-16-8-6-13)9-1-3-10(12-15)4-2-9/h1-4,12,15H,5-8H2

Standard InChI Key:  IOBQVSDXOMJAJQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   21.9998   -6.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9987   -7.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7132   -8.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4295   -7.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4265   -6.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7114   -6.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1393   -6.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8550   -6.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1361   -5.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8555   -7.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5672   -8.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2824   -7.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2812   -6.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5650   -6.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2840   -8.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5701   -7.7320    0.0000 O   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
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  8 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4441473

   ---

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: 222.24

Molecular Weight (Monoisotopic): 222.1004

AlogP: 0.96

#Rotatable Bonds: 2

Polar Surface Area: 61.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.84

CX Basic pKa: 4.20

CX LogP: 0.56

CX LogD: 0.56

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.73

Np Likeness Score: -1.18

References

1. Güngör T, Önder FC, Tokay E, Gülhan ÜG, Hacıoğlu N, Tok TT, Çelik A, Köçkar F, Ay M..  (2019)  PRODRUGS FOR NITROREDUCTASE BASED CANCER THERAPY- 2: Novel amide/Ntr combinations targeting PC3 cancer cells.,  171  [PMID:30928710] [10.1016/j.ejmech.2019.03.035]

Source

Source(1):

• Scientific Literature