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

ID: ALA242991

PubChem CID: 11763838

Max Phase: Preclinical

Molecular Formula: C42H54N4O4

Molecular Weight: 678.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1CNCCCCCC(=O)Nc1ccc(CCc2ccc(NC(=O)CCCCCNCc3ccccc3OC)cc2)cc1

Standard InChI:  InChI=1S/C42H54N4O4/c1-49-39-15-9-7-13-35(39)31-43-29-11-3-5-17-41(47)45-37-25-21-33(22-26-37)19-20-34-23-27-38(28-24-34)46-42(48)18-6-4-12-30-44-32-36-14-8-10-16-40(36)50-2/h7-10,13-16,21-28,43-44H,3-6,11-12,17-20,29-32H2,1-2H3,(H,45,47)(H,46,48)

Standard InChI Key:  LCXUWGQUUVIMKB-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA242991

   Mao-IN-3

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: 678.92

Molecular Weight (Monoisotopic): 678.4145

AlogP: 8.07

#Rotatable Bonds: 23

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: 7.97

CX LogD: 4.69

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.06

Np Likeness Score: -0.43

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