(Z)-(1R,2R)-1-((S)-2-amino-2-carboxyethyl)cyclopropane-1,2-dicarboxylic acid

ID: ALA3786667

Chembl Id: CHEMBL3786667

PubChem CID: 127030387

Max Phase: Preclinical

Molecular Formula: C8H11NO6

Molecular Weight: 217.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@@H](C[C@]1(C(=O)O)C[C@H]1C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C8H11NO6/c9-4(6(12)13)2-8(7(14)15)1-3(8)5(10)11/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t3-,4-,8+/m0/s1

Standard InChI Key:  BHSHZTNHTMTQFY-MSIVUJLLSA-N

Alternative Forms

1. Parent:

   

   ALA3786667

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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: 217.18

Molecular Weight (Monoisotopic): 217.0586

AlogP: -1.04

#Rotatable Bonds: 5

Polar Surface Area: 137.92

Molecular Species: ZWITTERION

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.61

CX Basic pKa: 9.52

CX LogP: -3.37

CX LogD: -8.38

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.46

Np Likeness Score: 1.45

References

1. Huynh TH, Erichsen MN, Tora AS, Goudet C, Sagot E, Assaf Z, Thomsen C, Brodbeck R, Stensbøl TB, Bjørn-Yoshimoto WE, Nielsen B, Pin JP, Gefflaut T, Bunch L..  (2016)  New 4-Functionalized Glutamate Analogues Are Selective Agonists at Metabotropic Glutamate Receptor Subtype 2 or Selective Agonists at Metabotropic Glutamate Receptor Group III.,  59  (3): [PMID:26814576] [10.1021/acs.jmedchem.5b01333]

Source

Source(1):

• Scientific Literature