6-(2-methoxy-benzylamino)-hexanoic acid (4-{4-[6-(2-methoxy-benzylamino)-hexanoylamino]-benzyl}-phenyl)-amide

ID: ALA397046

PubChem CID: 11262376

Max Phase: Preclinical

Molecular Formula: C41H52N4O4

Molecular Weight: 664.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1CNCCCCCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCCCCNCc3ccccc3OC)cc2)cc1

Standard InChI:  InChI=1S/C41H52N4O4/c1-48-38-15-9-7-13-34(38)30-42-27-11-3-5-17-40(46)44-36-23-19-32(20-24-36)29-33-21-25-37(26-22-33)45-41(47)18-6-4-12-28-43-31-35-14-8-10-16-39(35)49-2/h7-10,13-16,19-26,42-43H,3-6,11-12,17-18,27-31H2,1-2H3,(H,44,46)(H,45,47)

Standard InChI Key:  UVMQEFCIUMIZFC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA397046

   6-[(2-methoxyphenyl)methylamino]-N-[4-[[4-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]phenyl]methyl]phenyl]hexanamide

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: 664.89

Molecular Weight (Monoisotopic): 664.3989

AlogP: 7.87

#Rotatable Bonds: 22

Polar Surface Area: 100.72

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.34

CX LogP: 7.52

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.06

Np Likeness Score: -0.46

References

1. Tumiatti V, Minarini A, Milelli A, Rosini M, Buccioni M, Marucci G, Ghelardini C, Bellucci C, Melchiorre C..  (2007)  Structure-activity relationships of methoctramine-related polyamines as muscarinic antagonist: effect of replacing the inner polymethylene chain with cyclic moieties.,  15  (6): [PMID:17276075] [10.1016/j.bmc.2007.01.022]

Source

Source(1):

• Scientific Literature