2-Amino-heptanedioic acid

ID: ALA111050

Chembl Id: CHEMBL111050

Cas Number: 627-76-9

PubChem CID: 101122

Product Number: X134706

Max Phase: Preclinical

Molecular Formula: C7H13NO4

Molecular Weight: 175.18

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2-Amino-Heptanedioic Acid | 2-Aminoheptanedioic acid|627-76-9|dl-2-Aminopimelic acid|dl-alpha-Aminopimelic acid|2-AMINOPIMELIC ACID|2-Aminopimelate|DL-2-Aminoheptanedioic acid|DL-2-Aminopimelate|alpha-Aminopimelic acid|Heptanedioic acid, 2-amino-|2-Amino-heptanedioic acid|D,L-alpha-Aminopimelic acid|(+-)-2-Aminopimelic acid|3721-85-5|2-Aminopimelic acid, DL-|CHEMBL111050|CHEBI:64305|(+/-)-2-Aminoheptanedioic acid|NSC-402480|DL-alpha-Aminopimelic acid;H-DL-Apm-OH|V76629V970|(+/-)-2-Aminopimelic aShow More⌵

Canonical SMILES:  NC(CCCCC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)

Standard InChI Key:  JUQLUIFNNFIIKC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA111050

   2-Aminoheptanedioic acid

Molecule Features

Natural Product: Yes

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: 175.18

Molecular Weight (Monoisotopic): 175.0845

AlogP: 0.04

#Rotatable Bonds: 6

Polar Surface Area: 100.62

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.13

CX Basic pKa: 9.53

CX LogP: -2.36

CX LogD: -5.10

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.49

Np Likeness Score: 1.22

References

1. Bräuner-Osborne H, Sløk FA, Skjaerbaek N, Ebert B, Sekiyama N, Nakanishi S, Krogsgaard-Larsen P..  (1996)  A new highly selective metabotropic excitatory amino acid agonist: 2-amino-4-(3-hydroxy-5-methylisoxazol-4-yl)butyric acid.,  39  (16): [PMID:8759641] [10.1021/jm9602569]

2. Berges DA, DeWolf WE, Dunn GL, Grappel SF, Newman DJ, Taggart JJ, Gilvarg C..  (1986)  Peptides of 2-aminopimelic acid: antibacterial agents that inhibit diaminopimelic acid biosynthesis.,  29  (1): [PMID:3079832] [10.1021/jm00151a015]

3. 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