7-Phenyl-1,8-diaza-bicyclo[5.2.1]decane-9,10-dione

ID: ALA39126

Chembl Id: CHEMBL39126

PubChem CID: 10444514

Max Phase: Preclinical

Molecular Formula: C14H16N2O2

Molecular Weight: 244.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC2(c3ccccc3)CCCCCN1C2=O

Standard InChI:  InChI=1S/C14H16N2O2/c17-12-14(11-7-3-1-4-8-11)9-5-2-6-10-16(12)13(18)15-14/h1,3-4,7-8H,2,5-6,9-10H2,(H,15,18)

Standard InChI Key:  MNVKFVQOGNESFK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA39126

   7-Phenyl-1,8-diazabicyclo[5.2.1]decane-9,10-dione

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: 244.29

Molecular Weight (Monoisotopic): 244.1212

AlogP: 2.01

#Rotatable Bonds: 1

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.08

CX Basic pKa: ┄

CX LogP: 2.08

CX LogD: 2.08

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -0.51

References

1. Brown ML, Zha CC, Van Dyke CC, Brown GB, Brouillette WJ..  (1999)  Comparative molecular field analysis of hydantoin binding to the neuronal voltage-dependent sodium channel.,  42  (9): [PMID:10229624] [10.1021/jm980556l]

2. Brown ML, Zha CC, Van Dyke CC, Brown GB, Brouillette WJ..  (1999)  Comparative molecular field analysis of hydantoin binding to the neuronal voltage-dependent sodium channel.,  42  (9): [PMID:10229624] [10.1021/jm980556l]

3. Brouillette WJ, Jestkov VP, Brown ML, Akhtar MS, DeLorey TM, Brown GB..  (1994)  Bicyclic hydantoins with a bridgehead nitrogen. Comparison of anticonvulsant activities with binding to the neuronal voltage-dependent sodium channel.,  37  (20): [PMID:7932556] [10.1021/jm00046a013]

Source

Source(1):

• Scientific Literature