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

ID: ALA2261634

Chembl Id: CHEMBL2261634

PubChem CID: 11429183

Max Phase: Preclinical

Molecular Formula: C19H14F3N3O3

Molecular Weight: 389.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2

Standard InChI:  InChI=1S/C19H14F3N3O3/c1-2-11-5-6-13-12(8-11)17(26)24-7-3-4-14(24)16-15(23-10-25(13)16)18(27)28-9-19(20,21)22/h1,5-6,8,10,14H,3-4,7,9H2/t14-/m0/s1

Standard InChI Key:  HARMZUHRUKGCNG-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA2261634

   2,2,2-trifluoroethyl (7S)-15-ethynyl-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: 389.33

Molecular Weight (Monoisotopic): 389.0987

AlogP: 2.86

#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: 2.47

CX LogD: 2.47

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -0.98

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