ID: ALA2381640

Max Phase: Preclinical

Molecular Formula: C8H9NO5

Molecular Weight: 199.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@]1(C(=O)O)CC(=O)[C@H]2[C@H](C(=O)O)[C@H]21

Standard InChI:  InChI=1S/C8H9NO5/c9-8(7(13)14)1-2(10)3-4(5(3)8)6(11)12/h3-5H,1,9H2,(H,11,12)(H,13,14)/t3-,4-,5-,8-/m0/s1

Standard InChI Key:  XHBZYLUDOIQPFQ-RGDLXGNYSA-N

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

Properties

Molecular Weight: 199.16

Molecular Weight (Monoisotopic): 199.0481

AlogP: -1.31

#Rotatable Bonds: 2

Polar Surface Area: 117.69

Molecular Species: ZWITTERION

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.53

CX Basic pKa: 9.31

CX LogP: -3.70

CX LogD: -6.87

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.51

Np Likeness Score: 1.23

References

1. Monn JA, Valli MJ, Massey SM, Hao J, Reinhard MR, Bures MG, Heinz BA, Wang X, Carter JH, Getman BG, Stephenson GA, Herin M, Catlow JT, Swanson S, Johnson BG, McKinzie DL, Henry SS..  (2013)  Synthesis and pharmacological characterization of 4-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates: identification of new potent and selective metabotropic glutamate 2/3 receptor agonists.,  56  (11): [PMID:23675965] [10.1021/jm4000165]

Source

Source(1):

• Scientific Literature