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

ID: ALA3084886

Max Phase: Preclinical

Molecular Formula: C30H36FN3O2S

Molecular Weight: 521.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(NC[C@H]1CC[C@H](CNC2CCc3cc(F)ccc3C2Cc2cccnc2)CC1)c1ccccc1

Standard InChI:  InChI=1S/C30H36FN3O2S/c31-26-13-14-28-25(18-26)12-15-30(29(28)17-24-5-4-16-32-19-24)33-20-22-8-10-23(11-9-22)21-34-37(35,36)27-6-2-1-3-7-27/h1-7,13-14,16,18-19,22-23,29-30,33-34H,8-12,15,17,20-21H2/t22-,23-,29?,30?

Standard InChI Key:  QVZPBSHMFRXZBI-IMONQPJHSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3084886

   ---

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: 521.70

Molecular Weight (Monoisotopic): 521.2512

AlogP: 5.24

#Rotatable Bonds: 9

Polar Surface Area: 71.09

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.09

CX Basic pKa: 10.91

CX LogP: 4.82

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -0.81

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