ID: ALA277711

Max Phase: Preclinical

Molecular Formula: C14H10N4O3

Molecular Weight: 282.26

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H10N4O3/c15-9-6-3-1-2-4-7(6)10-11(9)18-5-8(14(20)21)16-12(18)13(19)17-10/h1-5,9H,15H2,(H,17,19)(H,20,21)

Standard InChI Key:  SSYFOUWTJLNWJL-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: 282.26

Molecular Weight (Monoisotopic): 282.0753

AlogP: 1.16

#Rotatable Bonds: 1

Polar Surface Area: 113.74

Molecular Species: ZWITTERION

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.13

CX Basic pKa: 16.82

CX LogP: -1.50

CX LogD: -1.65

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.62

Np Likeness Score: -0.24

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