8-chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,e][1,4]diazepine-5-carboxylic acid (3,5-dichloro-phenyl)-amide

ID: ALA212384

Chembl Id: CHEMBL212384

PubChem CID: 44415738

Max Phase: Preclinical

Molecular Formula: C25H22Cl3N5O

Molecular Weight: 514.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C2=Nc3cc(Cl)ccc3N(C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc32)CC1

Standard InChI:  InChI=1S/C25H22Cl3N5O/c1-31-8-10-32(11-9-31)24-20-4-2-3-5-22(20)33(23-7-6-16(26)15-21(23)30-24)25(34)29-19-13-17(27)12-18(28)14-19/h2-7,12-15H,8-11H2,1H3,(H,29,34)

Standard InChI Key:  XVHMGSVEPAPMBT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA212384

   3-chloro-N-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine-11-carboxamide

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: 514.84

Molecular Weight (Monoisotopic): 513.0890

AlogP: 6.66

#Rotatable Bonds: 1

Polar Surface Area: 51.18

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.14

CX Basic pKa: 7.25

CX LogP: 5.84

CX LogD: 5.60

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -1.11

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