N-[8-chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,e][1,4]diazepin-5-yl]-3,4,5-trimethoxy-benzamide

ID: ALA379875

Chembl Id: CHEMBL379875

PubChem CID: 44415835

Max Phase: Preclinical

Molecular Formula: C28H30ClN5O4

Molecular Weight: 536.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)cc(OC)c1OC

Standard InChI:  InChI=1S/C28H30ClN5O4/c1-32-11-13-33(14-12-32)27-20-7-5-6-8-22(20)34(23-10-9-19(29)17-21(23)30-27)31-28(35)18-15-24(36-2)26(38-4)25(16-18)37-3/h5-10,15-17H,11-14H2,1-4H3,(H,31,35)

Standard InChI Key:  PUAJJDPOGQASSI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA379875

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

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: 536.03

Molecular Weight (Monoisotopic): 535.1986

AlogP: 4.49

#Rotatable Bonds: 5

Polar Surface Area: 78.87

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.18

CX Basic pKa: 7.31

CX LogP: 3.56

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.52

Np Likeness Score: -0.76

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