(4-(hydroxyamino)phenyl)(piperidin-1-yl)methanone

ID: ALA4456425

PubChem CID: 155525147

Max Phase: Preclinical

Molecular Formula: C12H16N2O2

Molecular Weight: 220.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(NO)cc1)N1CCCCC1

Standard InChI:  InChI=1S/C12H16N2O2/c15-12(14-8-2-1-3-9-14)10-4-6-11(13-16)7-5-10/h4-7,13,16H,1-3,8-9H2

Standard InChI Key:  VIAKMEFVKAMUDR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   22.1967   -2.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1956   -3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9100   -4.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6262   -3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6233   -2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9082   -2.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3359   -2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0516   -2.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3327   -1.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0520   -3.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7636   -4.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4787   -3.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4776   -2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7614   -2.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4811   -4.0499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7672   -3.6371    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:

   

   ALA4456425

   ---

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: 220.27

Molecular Weight (Monoisotopic): 220.1212

AlogP: 2.11

#Rotatable Bonds: 2

Polar Surface Area: 52.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.85

CX Basic pKa: 4.20

CX LogP: 1.63

CX LogD: 1.63

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.75

Np Likeness Score: -0.83

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