(S)-2-amino-6-nitrohexanoic acid

ID: ALA1230498

Chembl Id: CHEMBL1230498

PubChem CID: 11680096

Max Phase: Preclinical

Molecular Formula: C6H12N2O4

Molecular Weight: 176.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@@H](CCCC[N+](=O)[O-])C(=O)O

Standard InChI:  InChI=1S/C6H12N2O4/c7-5(6(9)10)3-1-2-4-8(11)12/h5H,1-4,7H2,(H,9,10)/t5-/m0/s1

Standard InChI Key:  LMSAJWJHQUHKSX-YFKPBYRVSA-N

Alternative Forms

1. Parent:

   

   ALA1230498

   6-Nitro-L-norleucine

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: 176.17

Molecular Weight (Monoisotopic): 176.0797

AlogP: -0.15

#Rotatable Bonds: 6

Polar Surface Area: 106.46

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.04

CX Basic pKa: 9.81

CX LogP: -2.32

CX LogD: -2.33

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.33

Np Likeness Score: 1.09

References

1. McGeary RP, Schenk G, Guddat LW..  (2014)  The applications of binuclear metallohydrolases in medicine: recent advances in the design and development of novel drug leads for purple acid phosphatases, metallo-β-lactamases and arginases.,  76  [PMID:24583353] [10.1016/j.ejmech.2014.02.008]

2. Xiao YC, Yu JL, Dai QQ, Li G, Li GB..  (2021)  Targeting Metalloenzymes by Boron-Containing Metal-Binding Pharmacophores.,  64  (24.0): [PMID:34875836] [10.1021/acs.jmedchem.1c01691]

Source

Source(1):

• Scientific Literature