(S)-2-amino-3-(4-azidophenyl)-N-hydroxypropanamide

ID: ALA219199

PubChem CID: 16094816

Max Phase: Preclinical

Molecular Formula: C9H11N5O2

Molecular Weight: 221.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [N-]=[N+]=Nc1ccc(C[C@H](N)C(=O)NO)cc1

Standard InChI:  InChI=1S/C9H11N5O2/c10-8(9(15)13-16)5-6-1-3-7(4-2-6)12-14-11/h1-4,8,16H,5,10H2,(H,13,15)/t8-/m0/s1

Standard InChI Key:  SOKUTUMSCVAVGB-QMMMGPOBSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   13.2478   -6.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752   -6.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4931   -5.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0847   -4.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2542   -4.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8401   -5.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3180   -5.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7253   -6.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5503   -6.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3077   -6.9506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9576   -6.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9680   -5.5337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5607   -4.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0179   -5.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1917   -5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3667   -5.4958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  1
  8  9  1  0
  4  5  1  0
  8 10  1  0
  2  3  1  0
  9 11  2  0
  5  6  2  0
  9 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
  6 14  1  0
  3  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  2  0
M  CHG  2  15   1  16  -1
M  END

Alternative Forms

1. Parent:

   

   ALA219199

   (S)-2-amino-3-(4-azidophenyl)-N-hydroxypropanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 221.22

Molecular Weight (Monoisotopic): 221.0913

AlogP: 1.00

#Rotatable Bonds: 4

Polar Surface Area: 124.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.80

CX Basic pKa: 7.55

CX LogP: -2.46

CX LogD: 0.12

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.23

Np Likeness Score: 0.00

References

1. Gu X, Wang Y, Kumar A, Ye G, Parang K, Sun G..  (2006)  Design and evaluation of hydroxamate derivatives as metal-mediated inhibitors of a protein tyrosine kinase.,  49  (25): [PMID:17149882] [10.1021/jm061058c]

Source

Source(1):

• Scientific Literature