benzo[1,3]dioxole-5-carboxylic acid [8-chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,e][1,4]diazepin-5-yl]-amide

ID: ALA213668

Chembl Id: CHEMBL213668

PubChem CID: 44415802

Max Phase: Preclinical

Molecular Formula: C26H24ClN5O3

Molecular Weight: 489.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc4c(c3)OCO4)c3ccccc32)CC1

Standard InChI:  InChI=1S/C26H24ClN5O3/c1-30-10-12-31(13-11-30)25-19-4-2-3-5-21(19)32(22-8-7-18(27)15-20(22)28-25)29-26(33)17-6-9-23-24(14-17)35-16-34-23/h2-9,14-15H,10-13,16H2,1H3,(H,29,33)

Standard InChI Key:  ARBMCJMFENZVMO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA213668

   N-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-1,3-benzodioxole-5-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: 489.96

Molecular Weight (Monoisotopic): 489.1568

AlogP: 4.19

#Rotatable Bonds: 2

Polar Surface Area: 69.64

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.17

CX Basic pKa: 7.31

CX LogP: 4.00

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.58

Np Likeness Score: -0.91

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