ID: ALA4094241

Max Phase: Preclinical

Molecular Formula: C11H15N2O9P

Molecular Weight: 350.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@H](CCP(=O)(O)C(O)c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)O

Standard InChI:  InChI=1S/C11H15N2O9P/c12-6(10(16)17)1-2-23(21,22)11(18)5-3-7(13(19)20)9(15)8(14)4-5/h3-4,6,11,14-15,18H,1-2,12H2,(H,16,17)(H,21,22)/t6-,11?/m0/s1

Standard InChI Key:  QOLNTYLPEHVBQY-OCAOPBLFSA-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: 350.22

Molecular Weight (Monoisotopic): 350.0515

AlogP: 0.07

#Rotatable Bonds: 7

Polar Surface Area: 204.45

Molecular Species: ZWITTERION

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 0.86

CX Basic pKa: 9.51

CX LogP: -2.79

CX LogD: -6.35

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.17

Np Likeness Score: 0.54

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