N-[8-chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,e][1,4]diazepin-5-yl]-3-cyano-benzamide

ID: ALA212905

Chembl Id: CHEMBL212905

PubChem CID: 44415567

Max Phase: Preclinical

Molecular Formula: C26H23ClN6O

Molecular Weight: 470.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(C#N)c3)c3ccccc32)CC1

Standard InChI:  InChI=1S/C26H23ClN6O/c1-31-11-13-32(14-12-31)25-21-7-2-3-8-23(21)33(24-10-9-20(27)16-22(24)29-25)30-26(34)19-6-4-5-18(15-19)17-28/h2-10,15-16H,11-14H2,1H3,(H,30,34)

Standard InChI Key:  KFJWHJLUTALKOZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA212905

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

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: 470.96

Molecular Weight (Monoisotopic): 470.1622

AlogP: 4.33

#Rotatable Bonds: 2

Polar Surface Area: 74.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.04

CX Basic pKa: 7.31

CX LogP: 4.13

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.60

Np Likeness Score: -1.35

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