ID: ALA4072316

Max Phase: Preclinical

Molecular Formula: C11H15N2O8P

Molecular Weight: 334.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@H](CCP(=O)(O)[C@H](O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O

Standard InChI:  InChI=1S/C11H15N2O8P/c12-7(10(15)16)3-4-22(20,21)11(17)6-1-2-9(14)8(5-6)13(18)19/h1-2,5,7,11,14,17H,3-4,12H2,(H,15,16)(H,20,21)/t7-,11-/m0/s1

Standard InChI Key:  GAGSUJFFXBSIDN-CPCISQLKSA-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: 334.22

Molecular Weight (Monoisotopic): 334.0566

AlogP: 0.36

#Rotatable Bonds: 7

Polar Surface Area: 184.22

Molecular Species: ZWITTERION

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 0.97

CX Basic pKa: 9.53

CX LogP: -2.41

CX LogD: -6.26

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.27

Np Likeness Score: 0.38

References

1. Selvam C, Lemasson IA, Brabet I, Oueslati N, Karaman B, Cabaye A, Tora AS, Commare B, Courtiol T, Cesarini S, McCort-Tranchepain I, Rigault D, Mony L, Bessiron T, McLean H, Leroux FR, Colobert F, Daniel H, Goupil-Lamy A, Bertrand HO, Goudet C, Pin JP, Acher FC..  (2018)  Increased Potency and Selectivity for Group III Metabotropic Glutamate Receptor Agonists Binding at Dual sites.,  61  (5): [PMID:29397723] [10.1021/acs.jmedchem.7b01438]

Source

Source(1):

• Scientific Literature