[8-chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,e][1,4]diazepin-5-yl]-o-tolyl-methanone

ID: ALA378543

Chembl Id: CHEMBL378543

PubChem CID: 44415582

Max Phase: Preclinical

Molecular Formula: C26H25ClN4O

Molecular Weight: 444.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1C(=O)N1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21

Standard InChI:  InChI=1S/C26H25ClN4O/c1-18-7-3-4-8-20(18)26(32)31-23-10-6-5-9-21(23)25(30-15-13-29(2)14-16-30)28-22-17-19(27)11-12-24(22)31/h3-12,17H,13-16H2,1-2H3

Standard InChI Key:  NCXICMCRAZHQIK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA378543

   [3-Chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-(2-methylphenyl)methanone

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: 444.97

Molecular Weight (Monoisotopic): 444.1717

AlogP: 5.27

#Rotatable Bonds: 1

Polar Surface Area: 39.15

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.25

CX LogP: 5.09

CX LogD: 4.85

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -0.94

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