8-(5-Cyclopropyl-[1,2,4]oxadiazol-3-yl)-6-oxo-5,6-dihydro-7H-4,6a,9,10a-tetraaza-cyclopenta[a]phenalene-4-carboxylic acid tert-butyl ester

ID: ALA264999

Chembl Id: CHEMBL264999

PubChem CID: 10836573

Max Phase: Preclinical

Molecular Formula: C22H22N6O4

Molecular Weight: 434.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N1CC(=O)N2Cc3c(-c4noc(C5CC5)n4)ncn3-c3cccc1c32

Standard InChI:  InChI=1S/C22H22N6O4/c1-22(2,3)31-21(30)26-10-16(29)27-9-15-17(19-24-20(32-25-19)12-7-8-12)23-11-28(15)14-6-4-5-13(26)18(14)27/h4-6,11-12H,7-10H2,1-3H3

Standard InChI Key:  OYCSOHYBEPDQKO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA264999

   Tert-butyl 13-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-oxo-1,4,10,12-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),11,13-pentaene-4-carboxylate

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: 434.46

Molecular Weight (Monoisotopic): 434.1703

AlogP: 3.40

#Rotatable Bonds: 2

Polar Surface Area: 106.59

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.51

CX LogP: 2.37

CX LogD: 2.37

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -1.15

References

1. Mickelson JW, Jacobsen EJ, Carter DB, Im HK, Im WB, Schreur PJ, Sethy VH, Tang AH, McGee JE, Petke JD..  (1996)  High-affinity alpha-aminobutyric acid A/benzodiazepine ligands: synthesis and structure-activity relationship studies of a new series of tetracyclic imidazoquinoxalines.,  39  (23): [PMID:8917654] [10.1021/jm960401i]

Source

Source(1):

• Scientific Literature