8-(5-Cyclopropyl-[1,2,4]oxadiazol-3-yl)-4-phenyl-4,5-dihydro-7H-6a,9,10a-triaza-cyclopenta[a]phenalen-6-one

ID: ALA142792

Chembl Id: CHEMBL142792

PubChem CID: 10621480

Max Phase: Preclinical

Molecular Formula: C24H19N5O2

Molecular Weight: 409.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CC(c2ccccc2)c2cccc3c2N1Cc1c(-c2noc(C4CC4)n2)ncn1-3

Standard InChI:  InChI=1S/C24H19N5O2/c30-20-11-17(14-5-2-1-3-6-14)16-7-4-8-18-22(16)28(20)12-19-21(25-13-29(18)19)23-26-24(31-27-23)15-9-10-15/h1-8,13,15,17H,9-12H2

Standard InChI Key:  JPQHYVFTCPAEGO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA142792

   13-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)-4-phenyl-1,10,12-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,11,13-pentaen-2-one

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: 409.45

Molecular Weight (Monoisotopic): 409.1539

AlogP: 4.18

#Rotatable Bonds: 3

Polar Surface Area: 77.05

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.51

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -1.08

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