11-(3-Imino-5,6-dihydro-3H-benzo[h]cinnolin-2-yl)-1-(4-pyrimidin-2-yl-piperazin-1-yl)-undecan-1-one

ID: ALA153548

Chembl Id: CHEMBL153548

PubChem CID: 11756682

Max Phase: Preclinical

Molecular Formula: C31H41N7O

Molecular Weight: 527.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=c1cc2c(nn1CCCCCCCCCCC(=O)N1CCN(c3ncccn3)CC1)-c1ccccc1CC2

Standard InChI:  InChI=1S/C31H41N7O/c32-28-24-26-16-15-25-12-8-9-13-27(25)30(26)35-38(28)19-10-6-4-2-1-3-5-7-14-29(39)36-20-22-37(23-21-36)31-33-17-11-18-34-31/h8-9,11-13,17-18,24,32H,1-7,10,14-16,19-23H2

Standard InChI Key:  ZRXBHWRFBQQEQP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA153548

   11-(3-Imino-5,6-dihydro-3H-benzo[h]cinnolin-2-yl)-1-(4-pyrimidin-2-yl-piperazin-1-yl)-undecan-1-one

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: 527.72

Molecular Weight (Monoisotopic): 527.3373

AlogP: 4.78

#Rotatable Bonds: 12

Polar Surface Area: 91.00

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.81

CX LogP: 5.29

CX LogD: 4.74

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.34

Np Likeness Score: -1.09

References

1. Mirzoeva S, Sawkar A, Zasadzki M, Guo L, Velentza AV, Dunlap V, Bourguignon JJ, Ramstrom H, Haiech J, Van Eldik LJ, Watterson DM..  (2002)  Discovery of a 3-amino-6-phenyl-pyridazine derivative as a new synthetic antineuroinflammatory compound.,  45  (3): [PMID:11806708] [10.1021/jm015573g]

Source

Source(1):

• Scientific Literature