N-[8-chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,e][1,4]diazepin-5-yl]-2-methoxy-benzamide

ID: ALA379560

Chembl Id: CHEMBL379560

PubChem CID: 44415615

Max Phase: Preclinical

Molecular Formula: C26H26ClN5O2

Molecular Weight: 475.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21

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

Standard InChI Key:  HRMBIDRBEARFLN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA379560

   N-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2-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: 12.01

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: -1.02

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