(Z)-2-(cis-1,2,3,6-tetrahydrophthalimido)-2-butenoic acid

ID: ALA2289106

Chembl Id: CHEMBL2289106

PubChem CID: 76323924

Max Phase: Preclinical

Molecular Formula: C12H13NO4

Molecular Weight: 235.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C(/C(=O)O)N1C(=O)[C@H]2CC=CC[C@H]2C1=O

Standard InChI:  InChI=1S/C12H13NO4/c1-2-9(12(16)17)13-10(14)7-5-3-4-6-8(7)11(13)15/h2-4,7-8H,5-6H2,1H3,(H,16,17)/b9-2-/t7-,8+

Standard InChI Key:  SEXZEPKPKXZKJS-CCERLFKGSA-N

Alternative Forms

1. Parent:

   

   ALA2289106

   (Z)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]but-2-enoic 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: 235.24

Molecular Weight (Monoisotopic): 235.0845

AlogP: 0.93

#Rotatable Bonds: 2

Polar Surface Area: 74.68

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.79

CX Basic pKa:

CX LogP: 0.77

CX LogD: -2.50

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.44

Np Likeness Score: 0.73

References

1. TANAKA S, KATAYAMA M.  (2000)  Hydrogenated and Dichiorinated N-Phthaloyl-L-threonines and Their Dehydrated Phthalimides with Root Growth-promoting Activity for Rice Seedings,  25  (2): [10.1584/jpestics.25.133]

Source

Source(1):

• Scientific Literature