2-propyl-pentanoic acid [8-chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,e][1,4]diazepin-5-yl]-amide

ID: ALA215581

Chembl Id: CHEMBL215581

PubChem CID: 44415954

Max Phase: Preclinical

Molecular Formula: C26H34ClN5O

Molecular Weight: 468.05

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H34ClN5O/c1-4-8-19(9-5-2)26(33)29-32-23-11-7-6-10-21(23)25(31-16-14-30(3)15-17-31)28-22-18-20(27)12-13-24(22)32/h6-7,10-13,18-19H,4-5,8-9,14-17H2,1-3H3,(H,29,33)

Standard InChI Key:  KPULVFIDUFPCCH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA215581

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

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: 468.05

Molecular Weight (Monoisotopic): 467.2452

AlogP: 5.36

#Rotatable Bonds: 6

Polar Surface Area: 51.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.06

CX Basic pKa: 7.31

CX LogP: 5.36

CX LogD: 5.10

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.62

Np Likeness Score: -0.75

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]

Source

Source(1):

• Scientific Literature