(13aS)-tert-butyl 7-bromo-9-oxo-11,12,13,13a-tetrahydro-9H-benzo[e]imidazo[5,1-c]pyrrolo[1,2-a][1,4]diazepine-1-carboxylate

ID: ALA2261922

Chembl Id: CHEMBL2261922

PubChem CID: 76323037

Max Phase: Preclinical

Molecular Formula: C19H20BrN3O3

Molecular Weight: 418.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2

Standard InChI:  InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-14-5-4-8-22(14)17(24)12-9-11(20)6-7-13(12)23(16)10-21-15/h6-7,9-10,14H,4-5,8H2,1-3H3/t14-/m0/s1

Standard InChI Key:  GTRFGCMGMHCDPF-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA2261922

   tert-butyl (7S)-15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

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: 418.29

Molecular Weight (Monoisotopic): 417.0688

AlogP: 3.88

#Rotatable Bonds: 1

Polar Surface Area: 64.43

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.83

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -0.46

References

1. 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