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

ID: ALA212608

Chembl Id: CHEMBL212608

PubChem CID: 44415543

Max Phase: Preclinical

Molecular Formula: C25H24ClN5O

Molecular Weight: 445.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3)c3ccccc32)CC1

Standard InChI:  InChI=1S/C25H24ClN5O/c1-29-13-15-30(16-14-29)24-20-9-5-6-10-22(20)31(23-12-11-19(26)17-21(23)27-24)28-25(32)18-7-3-2-4-8-18/h2-12,17H,13-16H2,1H3,(H,28,32)

Standard InChI Key:  GEKVZVXSBBDWMH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA212608

   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: 445.95

Molecular Weight (Monoisotopic): 445.1669

AlogP: 4.46

#Rotatable Bonds: 2

Polar Surface Area: 51.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.44

CX Basic pKa: 7.31

CX LogP: 4.32

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.63

Np Likeness Score: -0.99

References

1. Sasikumar TK, Burnett DA, Zhang H, Smith-Torhan A, Fawzi A, Lachowicz JE..  (2006)  Hydrazides of clozapine: a new class of D1 dopamine receptor subtype selective antagonists.,  16  (17): [PMID:16809034] [10.1016/j.bmcl.2006.06.022]

2. 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