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

ID: ALA215885

Chembl Id: CHEMBL215885

PubChem CID: 44415345

Max Phase: Preclinical

Molecular Formula: C26H26ClN5O2

Molecular Weight: 475.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)cc1

Standard InChI:  InChI=1S/C26H26ClN5O2/c1-30-13-15-31(16-14-30)25-21-5-3-4-6-23(21)32(24-12-9-19(27)17-22(24)28-25)29-26(33)18-7-10-20(34-2)11-8-18/h3-12,17H,13-16H2,1-2H3,(H,29,33)

Standard InChI Key:  PXHYKZAQKZISEK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA215885

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

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: 475.98

Molecular Weight (Monoisotopic): 475.1775

AlogP: 4.47

#Rotatable Bonds: 3

Polar Surface Area: 60.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.46

CX Basic pKa: 7.31

CX LogP: 4.07

CX LogD: 3.81

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.61

Np Likeness Score: -0.98

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