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

ID: ALA141243

Chembl Id: CHEMBL141243

PubChem CID: 10782921

Max Phase: Preclinical

Molecular Formula: C17H14N6O2

Molecular Weight: 334.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CNc2cccc3c2N1Cc1c(-c2noc(C4CC4)n2)ncn1-3

Standard InChI:  InChI=1S/C17H14N6O2/c24-13-6-18-10-2-1-3-11-15(10)22(13)7-12-14(19-8-23(11)12)16-20-17(25-21-16)9-4-5-9/h1-3,8-9,18H,4-7H2

Standard InChI Key:  OZHYKVCSXJSSLT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA141243

   13-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)-1,4,10,12-tetrazatetracyclo[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: 334.34

Molecular Weight (Monoisotopic): 334.1178

AlogP: 2.07

#Rotatable Bonds: 2

Polar Surface Area: 89.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.52

CX LogP: 1.24

CX LogD: 1.24

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -1.10

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