N1-(7-Methoxyheptaphilline)-N3-(1,2,3,4-tetrahydroacridine-9-yl)propane-1,3-diamine

ID: ALA3127383

PubChem CID: 136264303

Max Phase: Preclinical

Molecular Formula: C35H38N4O2

Molecular Weight: 546.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)[nH]c1c(CC=C(C)C)c(O)c(/C=N/CCCNc3c4c(nc5ccccc35)CCCC4)cc12

Standard InChI:  InChI=1S/C35H38N4O2/c1-22(2)13-15-28-34-29(25-16-14-24(41-3)20-32(25)39-34)19-23(35(28)40)21-36-17-8-18-37-33-26-9-4-6-11-30(26)38-31-12-7-5-10-27(31)33/h4,6,9,11,13-14,16,19-21,39-40H,5,7-8,10,12,15,17-18H2,1-3H3,(H,37,38)/b36-21+

Standard InChI Key:  CTJAAWWQYIKUKG-QLQYKETESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3127383

   ---

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: 546.72

Molecular Weight (Monoisotopic): 546.2995

AlogP: 7.89

#Rotatable Bonds: 9

Polar Surface Area: 82.53

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.16

CX Basic pKa: 8.98

CX LogP: 6.05

CX LogD: 5.65

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.10

Np Likeness Score: 0.20

References

1. Thiratmatrakul S, Yenjai C, Waiwut P, Vajragupta O, Reubroycharoen P, Tohda M, Boonyarat C..  (2014)  Synthesis, biological evaluation and molecular modeling study of novel tacrine-carbazole hybrids as potential multifunctional agents for the treatment of Alzheimer's disease.,  75  [PMID:24508831] [10.1016/j.ejmech.2014.01.020]

Source

Source(1):

• Scientific Literature