(13aS)-2,2,2-trifluoroethyl 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: ALA2261915

Chembl Id: CHEMBL2261915

PubChem CID: 76330255

Max Phase: Preclinical

Molecular Formula: C17H13BrF3N3O3

Molecular Weight: 444.21

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H13BrF3N3O3/c18-9-3-4-11-10(6-9)15(25)23-5-1-2-12(23)14-13(22-8-24(11)14)16(26)27-7-17(19,20)21/h3-4,6,8,12H,1-2,5,7H2/t12-/m0/s1

Standard InChI Key:  YTTJSPTYQMWSNO-LBPRGKRZSA-N

Alternative Forms

1. Parent:

   

   ALA2261915

   2,2,2-trifluoroethyl (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: 444.21

Molecular Weight (Monoisotopic): 443.0092

AlogP: 3.64

#Rotatable Bonds: 2

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: 3.08

CX LogD: 3.08

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -0.84

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