ID: ALA300840

Max Phase: Preclinical

Molecular Formula: C22H27N3O3Si

Molecular Weight: 409.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O

Standard InChI:  InChI=1S/C22H27N3O3Si/c1-22(2,3)28-21(27)19-18-13-24(4)20(26)16-12-15(10-11-29(5,6)7)8-9-17(16)25(18)14-23-19/h8-9,12,14H,13H2,1-7H3

Standard InChI Key:  NGWYCOVARFKQDW-UHFFFAOYSA-N

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

Properties

Molecular Weight: 409.56

Molecular Weight (Monoisotopic): 409.1822

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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Np Likeness Score:

References

1. Liu R, Hu RJ, Zhang P, Skolnick P, Cook JM..  (1996)  Synthesis and pharmacological properties of novel 8-substituted imidazobenzodiazepines: high-affinity, selective probes for alpha 5-containing GABAA receptors.,  39  (9): [PMID:8627617] [10.1021/jm950887n]

2. Huang Q, Liu R, Zhang P, He X, McKernan R, Gan T, Bennett DW, Cook JM..  (1998)  Predictive models for GABAA/benzodiazepine receptor subtypes: studies of quantitative structure-activity relationships for imidazobenzodiazepines at five recombinant GABAA/benzodiazepine receptor subtypes [alphaxbeta3gamma2 (x = 1-3, 5, and 6)] via comparative molecular field analysis.,  41  (21): [PMID:9767648] [10.1021/jm980317y]

3. Li X, Cao H, Zhang C, Furtmueller R, Fuchs K, Huck S, Sieghart W, Deschamps J, Cook JM..  (2003)  Synthesis, in vitro affinity, and efficacy of a bis 8-ethynyl-4H-imidazo[1,5a]- [1,4]benzodiazepine analogue, the first bivalent alpha5 subtype selective BzR/GABA(A) antagonist.,  46  (26): [PMID:14667209] [10.1021/jm034164c]

4. Huang Q, He X, Ma C, Liu R, Yu S, Dayer CA, Wenger GR, McKernan R, Cook JM..  (2000)  Pharmacophore/receptor models for GABA(A)/BzR subtypes (alpha1beta3gamma2, alpha5beta3gamma2, and alpha6beta3gamma2) via a comprehensive ligand-mapping approach.,  43  (1): [PMID:10633039] [10.1021/jm990341r]

Source

Source(1):

• Scientific Literature