5'-amino-2',4',6',8'-tetraazaspiro[1,3-diazinane- 2,3'-tricyclo[7.4.0.0^{2,7}]tridecane]- 1'(13'),5',7',9',11'-pentaene-4,6-dione

ID: ALA1927321

Chembl Id: CHEMBL1927321

PubChem CID: 136068370

Max Phase: Preclinical

Molecular Formula: C12H11N7O2

Molecular Weight: 285.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC1=Nc2nc3ccccc3n2C2(NC(=O)CC(=O)N2)N1

Standard InChI:  InChI=1S/C12H11N7O2/c13-10-15-11-14-6-3-1-2-4-7(6)19(11)12(18-10)16-8(20)5-9(21)17-12/h1-4H,5H2,(H,16,20)(H,17,21)(H3,13,14,15,18)

Standard InChI Key:  LDOBAZJLVIHOHR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1927321

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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

Calculated Properties

Molecular Weight: 285.27

Molecular Weight (Monoisotopic): 285.0974

AlogP: -1.21

#Rotatable Bonds: ┄

Polar Surface Area: 126.43

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.50

CX Basic pKa: 7.11

CX LogP: 0.24

CX LogD: 0.07

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.45

Np Likeness Score: -0.47

References

1. Soliman AM, Mohamed SK, El Remaily MA, Abdel-Ghany H..  (2012)  Synthesis and biological activity of dihydroimidazole and 3,4-dihydrobenzo[4,5]imidazo[1,2-a][1,3,5]triazins.,  47  [PMID:22093758] [10.1016/j.ejmech.2011.10.034]

Source

Source(1):

• Scientific Literature