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

ID: ALA2261917

Chembl Id: CHEMBL2261917

PubChem CID: 76333866

Max Phase: Preclinical

Molecular Formula: C23H23N3O3S

Molecular Weight: 421.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3cccs3)ccc1-2

Standard InChI:  InChI=1S/C23H23N3O3S/c1-23(2,3)29-22(28)19-20-17-6-4-10-25(17)21(27)15-12-14(18-7-5-11-30-18)8-9-16(15)26(20)13-24-19/h5,7-9,11-13,17H,4,6,10H2,1-3H3/t17-/m0/s1

Standard InChI Key:  OOAXMNBBGAIJCT-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA2261917

   tert-butyl (7S)-12-oxo-15-thiophen-2-yl-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: 421.52

Molecular Weight (Monoisotopic): 421.1460

AlogP: 4.85

#Rotatable Bonds: 2

Polar Surface Area: 64.43

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.83

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -0.79

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