N-(6-Chloro-1,2,3,4-tetrahydroacridin-9-yl)-N'-(9-fluoro-7H-5,6,8,9,10,11-hexahydro-5,9:7,11-dimethanobenzo[9]annulen-7-yl)-1,5-pentanediamine

ID: ALA4558495

PubChem CID: 155557537

Max Phase: Preclinical

Molecular Formula: C33H39ClFN3

Molecular Weight: 532.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC12CC3CC(NCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)(CC(C1)c1ccccc13)C2

Standard InChI:  InChI=1S/C33H39ClFN3/c34-24-12-13-28-30(16-24)38-29-11-5-4-10-27(29)31(28)36-14-6-1-7-15-37-33-19-22-17-32(35,21-33)18-23(20-33)26-9-3-2-8-25(22)26/h2-3,8-9,12-13,16,22-23,37H,1,4-7,10-11,14-15,17-21H2,(H,36,38)

Standard InChI Key:  KGFCDQGKQARIBX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 38  7  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4558495

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 532.15

Molecular Weight (Monoisotopic): 531.2817

AlogP: 8.24

#Rotatable Bonds: 8

Polar Surface Area: 36.95

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.64

CX LogP: 6.99

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -0.52

References

1. Pérez-Areales FJ, Turcu AL, Barniol-Xicota M, Pont C, Pivetta D, Espargaró A, Bartolini M, De Simone A, Andrisano V, Pérez B, Sabate R, Sureda FX, Vázquez S, Muñoz-Torrero D..  (2019)  A novel class of multitarget anti-Alzheimer benzohomoadamantane‒chlorotacrine hybrids modulating cholinesterases and glutamate NMDA receptors.,  180  [PMID:31351393] [10.1016/j.ejmech.2019.07.051]

Source

Source(1):

• Scientific Literature