ID: ALA282030

Max Phase: Preclinical

Molecular Formula: C18H14N4O6

Molecular Weight: 382.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCC(=O)NC1c2ccccc2-c2nc(O)c3nc(C(=O)O)cn3c21

Standard InChI:  InChI=1S/C18H14N4O6/c23-11(5-6-12(24)25)20-13-8-3-1-2-4-9(8)14-15(13)22-7-10(18(27)28)19-16(22)17(26)21-14/h1-4,7,13H,5-6H2,(H,20,23)(H,21,26)(H,24,25)(H,27,28)

Standard InChI Key:  MNRVYGMJSMXOLO-UHFFFAOYSA-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: 382.33

Molecular Weight (Monoisotopic): 382.0913

AlogP: 1.18

#Rotatable Bonds: 5

Polar Surface Area: 154.12

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.07

CX Basic pKa: 0.09

CX LogP: 0.41

CX LogD: -6.29

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -0.45

References

1. Stutzmann JM, Bohme GA, Boireau A, Damour D, Debono MW, Genevois-Borella A, Jimonet P, Pratt J, Randle JC, Ribeill Y, Vuilhorgne M, Mignani S..  (2001)  Synthesis of anticonvulsive AMPA antagonists: 4-oxo-10-substituted-imidaz.,  11  (9): [PMID:11354378] [10.1016/s0960-894x(01)00180-9]

Source

Source(1):

• Scientific Literature