2-bromo-N-[8-chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,e][1,4]diazepin-5-yl]-benzamide

ID: ALA377877

Chembl Id: CHEMBL377877

PubChem CID: 44415584

Max Phase: Preclinical

Molecular Formula: C25H23BrClN5O

Molecular Weight: 524.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Br)c3ccccc32)CC1

Standard InChI:  InChI=1S/C25H23BrClN5O/c1-30-12-14-31(15-13-30)24-19-7-3-5-9-22(19)32(23-11-10-17(27)16-21(23)28-24)29-25(33)18-6-2-4-8-20(18)26/h2-11,16H,12-15H2,1H3,(H,29,33)

Standard InChI Key:  DYZYHGICPUCIEO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA377877

   2-bromo-N-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]benzamide

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: 524.85

Molecular Weight (Monoisotopic): 523.0775

AlogP: 5.22

#Rotatable Bonds: 2

Polar Surface Area: 51.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.53

CX Basic pKa: 7.31

CX LogP: 5.11

CX LogD: 4.85

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -1.12

References

1. Su J, Tang H, McKittrick BA, Burnett DA, Zhang H, Smith-Torhan A, Fawzi A, Lachowicz J..  (2006)  Modification of the clozapine structure by parallel synthesis.,  16  (17): [PMID:16806922] [10.1016/j.bmcl.2006.06.034]

Source

Source(1):

• Scientific Literature