N,N'-Dibutyl-3,3'-[4,4'-tricyclo[3.3.1.1(3,7)]decan-1,3-diyl)bis(phenoxy)bis(1-amino-2-propanol)

ID: ALA4474758

PubChem CID: 155537156

Max Phase: Preclinical

Molecular Formula: C36H54N2O4

Molecular Weight: 578.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCNCC(O)COc1ccc(C23CC4CC(C2)CC(c2ccc(OCC(O)CNCCCC)cc2)(C4)C3)cc1

Standard InChI:  InChI=1S/C36H54N2O4/c1-3-5-15-37-22-31(39)24-41-33-11-7-29(8-12-33)35-18-27-17-28(19-35)21-36(20-27,26-35)30-9-13-34(14-10-30)42-25-32(40)23-38-16-6-4-2/h7-14,27-28,31-32,37-40H,3-6,15-26H2,1-2H3

Standard InChI Key:  SVMUZCUKOXZYHL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474758

   ---

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: 578.84

Molecular Weight (Monoisotopic): 578.4084

AlogP: 5.74

#Rotatable Bonds: 18

Polar Surface Area: 82.98

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.79

CX Basic pKa: 10.06

CX LogP: 6.10

CX LogD: 1.49

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: -0.17

References

1. Georgiadis MO, Kourbeli V, Ioannidou V, Karakitsios E, Papanastasiou I, Tsotinis A, Komiotis D, Vocat A, Cole ST, Taylor MC, Kelly JM..  (2019)  Synthesis of diphenoxyadamantane alkylamines with pharmacological interest.,  29  (11): [PMID:30981579] [10.1016/j.bmcl.2019.04.010]

Source

Source(1):

• Scientific Literature