ID: ALA129855

Max Phase: Preclinical

Molecular Formula: C22H25N3O3Si

Molecular Weight: 407.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2

Standard InChI:  InChI=1S/C22H25N3O3Si/c1-5-28-22(27)19-20-18-7-6-11-24(18)21(26)16-13-15(10-12-29(2,3)4)8-9-17(16)25(20)14-23-19/h8-9,13-14,18H,5-7,11H2,1-4H3/t18-/m0/s1

Standard InChI Key:  UDLTUJYBFNCMJX-SFHVURJKSA-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: 407.55

Molecular Weight (Monoisotopic): 407.1665

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:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. 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]

2. 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]

3. Li X, Yu J, Atack JR, Cook JM.  (2004)  Development of Selective Ligands for Benzodiazepine Receptor Subtypes by Manipulating the Substituents at Positions 3- and 7- of Optically Active BzR Ligands,  13  (5): [10.1007/s00044-004-0033-7]

Source

Source(1):

• Scientific Literature