N-{4-[(6-Methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-methyl]-cyclohexylmethyl}-benzenesulfonamide

ID: ALA3084895

Max Phase: Preclinical

Molecular Formula: C31H39N3O3S

Molecular Weight: 533.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)CCC(NC[C@H]1CC[C@H](CNS(=O)(=O)c3ccccc3)CC1)C2Cc1cccnc1

Standard InChI:  InChI=1S/C31H39N3O3S/c1-37-27-14-15-29-26(19-27)13-16-31(30(29)18-25-6-5-17-32-20-25)33-21-23-9-11-24(12-10-23)22-34-38(35,36)28-7-3-2-4-8-28/h2-8,14-15,17,19-20,23-24,30-31,33-34H,9-13,16,18,21-22H2,1H3/t23-,24-,30?,31?

Standard InChI Key:  OMXFBWUCMLOHPQ-HPELYDOMSA-N

Molfile:  

     RDKit          2D

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   11.3571   -1.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4751   -5.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3 10  1  0
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  7  1  2  0
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 37 31  2  0
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 23 26  1  0
  4  2  1  0
 17 19  2  0
 30 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3084895

   ---

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: 533.74

Molecular Weight (Monoisotopic): 533.2712

AlogP: 5.11

#Rotatable Bonds: 10

Polar Surface Area: 80.32

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.10

CX Basic pKa: 10.93

CX LogP: 4.51

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.38

Np Likeness Score: -0.54

References

1. Youngman MA, McNally JJ, Lovenberg TW, Reitz AB, Willard NM, Nepomuceno DH, Wilson SJ, Crooke JJ, Rosenthal D, Vaidya AH, Dax SL..  (2000)  alpha-Substituted N-(sulfonamido)alkyl-beta-aminotetralins: potent and selective neuropeptide Y Y5 receptor antagonists.,  43  (3): [PMID:10669561] [10.1021/jm990468g]

Source

Source(1):

• Scientific Literature