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

ID: ALA1927319

Chembl Id: CHEMBL1927319

PubChem CID: 136068358

Max Phase: Preclinical

Molecular Formula: C11H10N6OS

Molecular Weight: 274.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC1=Nc2nc3ccccc3n2C2(NC(=O)CS2)N1

Standard InChI:  InChI=1S/C11H10N6OS/c12-9-14-10-13-6-3-1-2-4-7(6)17(10)11(16-9)15-8(18)5-19-11/h1-4H,5H2,(H,15,18)(H3,12,13,14,16)

Standard InChI Key:  RRAXXMOWWZXUBP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1927319

   ---

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: 274.31

Molecular Weight (Monoisotopic): 274.0637

AlogP: 0.02

#Rotatable Bonds: ┄

Polar Surface Area: 97.33

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.86

CX Basic pKa: 7.29

CX LogP: 1.23

CX LogD: 1.00

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.63

Np Likeness Score: -0.57

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