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

ID: ALA2261916

Chembl Id: CHEMBL2261916

PubChem CID: 76315713

Max Phase: Preclinical

Molecular Formula: C25H25N3O3

Molecular Weight: 415.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2

Standard InChI:  InChI=1S/C25H25N3O3/c1-25(2,3)31-24(30)21-22-20-10-7-13-27(20)23(29)18-14-17(16-8-5-4-6-9-16)11-12-19(18)28(22)15-26-21/h4-6,8-9,11-12,14-15,20H,7,10,13H2,1-3H3/t20-/m0/s1

Standard InChI Key:  LUDMNXOOXWWZDU-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA2261916

   tert-butyl (7S)-12-oxo-15-phenyl-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: 415.49

Molecular Weight (Monoisotopic): 415.1896

AlogP: 4.79

#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: 4.06

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: -0.35

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