9-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-[(2-methoxy-4-pyridyl)methyl]nonanamide

ID: ALA4872514

PubChem CID: 164623019

Max Phase: Preclinical

Molecular Formula: C33H41ClN4O2

Molecular Weight: 561.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(CNC(=O)CCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CC2C=C(C)CC3C2)ccn1

Standard InChI:  InChI=1S/C33H41ClN4O2/c1-22-15-24-17-25(16-22)32-29(18-24)38-28-20-26(34)10-11-27(28)33(32)36-13-8-6-4-3-5-7-9-30(39)37-21-23-12-14-35-31(19-23)40-2/h10-12,14-15,19-20,24-25H,3-9,13,16-18,21H2,1-2H3,(H,36,38)(H,37,39)

Standard InChI Key:  REJJQNQSWRYGAY-UHFFFAOYSA-N

Molfile:  

 
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 37 39  1  0
 39 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872514

   ---

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: 561.17

Molecular Weight (Monoisotopic): 560.2918

AlogP: 7.75

#Rotatable Bonds: 13

Polar Surface Area: 76.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.96

CX LogP: 6.56

CX LogD: 5.92

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -0.58

References

1. Pont C, Ginex T, Griñán-Ferré C, Scheiner M, Mattellone A, Martínez N, Arce EM, Soriano-Fernández Y, Naldi M, De Simone A, Barenys M, Gómez-Catalán J, Pérez B, Sabate R, Andrisano V, Loza MI, Brea J, Bartolini M, Bolognesi ML, Decker M, Pallàs M, Luque FJ, Muñoz-Torrero D..  (2021)  From virtual screening hits targeting a cryptic pocket in BACE-1 to a nontoxic brain permeable multitarget anti-Alzheimer lead with disease-modifying and cognition-enhancing effects.,  225  [PMID:34418785] [10.1016/j.ejmech.2021.113779]

Source

Source(1):

• Scientific Literature