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

ID: ALA2261918

Chembl Id: CHEMBL2261918

PubChem CID: 76330256

Max Phase: Preclinical

Molecular Formula: C23H23N3O4

Molecular Weight: 405.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2

Standard InChI:  InChI=1S/C23H23N3O4/c1-23(2,3)30-22(28)19-20-17-6-4-10-25(17)21(27)15-12-14(18-7-5-11-29-18)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:  WAPAOOACIDZLKD-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA2261918

   tert-butyl (7S)-15-(furan-2-yl)-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: 405.45

Molecular Weight (Monoisotopic): 405.1689

AlogP: 4.38

#Rotatable Bonds: 2

Polar Surface Area: 77.57

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.83

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -0.55

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