6-(2-methoxy-benzylamino)-1-(4-{1-[6-(2-methoxy-benzylamino)-hexanoyl]-piperidin-4-ylmethyl}-piperidin-1-yl)-hexan-1-one

ID: ALA242988

PubChem CID: 11388155

Max Phase: Preclinical

Molecular Formula: C39H60N4O4

Molecular Weight: 648.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1CNCCCCCC(=O)N1CCC(CC2CCN(C(=O)CCCCCNCc3ccccc3OC)CC2)CC1

Standard InChI:  InChI=1S/C39H60N4O4/c1-46-36-15-9-7-13-34(36)30-40-23-11-3-5-17-38(44)42-25-19-32(20-26-42)29-33-21-27-43(28-22-33)39(45)18-6-4-12-24-41-31-35-14-8-10-16-37(35)47-2/h7-10,13-16,32-33,40-41H,3-6,11-12,17-31H2,1-2H3

Standard InChI Key:  UDDVUODCEHTLSZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA242988

   6-[(2-Methoxyphenyl)methylamino]-1-[4-[[1-[6-[(2-methoxyphenyl)methylamino]hexanoyl]piperidin-4-yl]methyl]piperidin-1-yl]hexan-1-one

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: 648.93

Molecular Weight (Monoisotopic): 648.4615

AlogP: 6.57

#Rotatable Bonds: 20

Polar Surface Area: 83.14

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.34

CX LogP: 5.18

CX LogD: 1.91

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.16

Np Likeness Score: -0.41

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