ethane-1,1,2-tricarboxylate

ID: ALA1160006

Chembl Id: CHEMBL1160006

Cas Number: 922-84-9

PubChem CID: 313489

Max Phase: Preclinical

Molecular Formula: C5H6O6

Molecular Weight: 162.10

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Ethane-1,1,2-Tricarboxylate | ethane-1,1,2-tricarboxylic acid|1,1,2-Ethanetricarboxylic acid|922-84-9|carboxysuccinic acid|1,1,2-Ethanetricarboxylicacid|NSC-227883|ethane-1,1,2-tricarboxylate|NSC227883|8RYX6SLV9H|Butanedioic acid, carboxy-|(Carboxymethyl)malonic acid|1,2-Ethanetricarboxylic acid|SCHEMBL110197|1,2,2-ethanetricarboxylic acid|CHEMBL1160006|DTXSID10310501|RWLDAJMGAVDXSH-UHFFFAOYSA-N|Carboxysuccinic acid, >=98% (T)|Propanedioic acid, (carboxymethyl)-|AKOS006271570|CS-0234764|EN300-14Show More⌵

Canonical SMILES:  O=C(O)CC(C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C5H6O6/c6-3(7)1-2(4(8)9)5(10)11/h2H,1H2,(H,6,7)(H,8,9)(H,10,11)

Standard InChI Key:  RWLDAJMGAVDXSH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1160006

   1,1,2-Ethanetricarboxylic acid

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: 162.10

Molecular Weight (Monoisotopic): 162.0164

AlogP: -0.75

#Rotatable Bonds: 4

Polar Surface Area: 111.90

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.38

CX Basic pKa: ┄

CX LogP: -0.66

CX LogD: -8.31

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.47

Np Likeness Score: 0.60

References

1. Carbone V, Darmanin C, Ishikura S, Hara A, El-Kabbani O..  (2003)  Structure-based design of inhibitors of human L-xylulose reductase modelled into the active site of the enzyme.,  13  (8): [PMID:12668014] [10.1016/s0960-894x(03)00166-5]

2. Perry GS, Das M, Woon ECY..  (2021)  Inhibition of AlkB Nucleic Acid Demethylases: Promising New Epigenetic Targets.,  64  (23.0): [PMID:34792334] [10.1021/acs.jmedchem.1c01694]

Source

Source(1):

• Scientific Literature