(13aS)-tert-butyl 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: ALA2261920

Chembl Id: CHEMBL2261920

PubChem CID: 76333867

Max Phase: Preclinical

Molecular Formula: C21H21N3O3

Molecular Weight: 363.42

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H21N3O3/c1-5-13-8-9-15-14(11-13)19(25)23-10-6-7-16(23)18-17(22-12-24(15)18)20(26)27-21(2,3)4/h1,8-9,11-12,16H,6-7,10H2,2-4H3/t16-/m0/s1

Standard InChI Key:  KNZNHUNBVIKNJP-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA2261920

   tert-butyl (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: 363.42

Molecular Weight (Monoisotopic): 363.1583

AlogP: 3.10

#Rotatable Bonds: 1

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: 2.57

CX LogD: 2.57

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -0.62

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