ID: ALA4085750

Max Phase: Preclinical

Molecular Formula: C11H15N2O7P

Molecular Weight: 318.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@H](CCP(=O)(O)[C@@H](O)c1cccc([N+](=O)[O-])c1)C(=O)O

Standard InChI:  InChI=1S/C11H15N2O7P/c12-9(10(14)15)4-5-21(19,20)11(16)7-2-1-3-8(6-7)13(17)18/h1-3,6,9,11,16H,4-5,12H2,(H,14,15)(H,19,20)/t9-,11+/m0/s1

Standard InChI Key:  CAYKXAFYYYAPJS-GXSJLCMTSA-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: 318.22

Molecular Weight (Monoisotopic): 318.0617

AlogP: 0.66

#Rotatable Bonds: 7

Polar Surface Area: 163.99

Molecular Species: ZWITTERION

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.01

CX Basic pKa: 9.53

CX LogP: -2.09

CX LogD: -5.21

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.32

Np Likeness Score: -0.03

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