N,N-dimethyl-N'-{5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl}sulfamide

ID: ALA1909725

Chembl Id: CHEMBL1909725

PubChem CID: 54752621

Max Phase: Preclinical

Molecular Formula: C15H23N5O2S2

Molecular Weight: 369.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)S(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1

Standard InChI:  InChI=1S/C15H23N5O2S2/c1-20(2)24(21,22)18-11-6-3-5-10-17-15-19-14(12-23-15)13-8-4-7-9-16-13/h4,7-9,12,18H,3,5-6,10-11H2,1-2H3,(H,17,19)

Standard InChI Key:  MWNVVXNYGOUFQJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1909725

   2-[5-(Dimethylsulfamoylamino)pentylamino]-4-pyridin-2-yl-1,3-thiazole

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: 369.52

Molecular Weight (Monoisotopic): 369.1293

AlogP: 2.18

#Rotatable Bonds: 10

Polar Surface Area: 87.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.10

CX Basic pKa: 1.28

CX LogP: 1.52

CX LogD: 1.52

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -1.93

References

1. Packiarajan M, Coate H, Desai M, Jimenez HN, Reinhard EJ, Jubian VJ, Marzabadi MR, Chandrasena G, Wolinski TC, Walker MW, Andersen K..  (2011)  5-(2'-Pyridyl)-2-aminothiazoles: alkyl amino sulfonamides and sulfamides as potent NPY(5) antagonists.,  21  (21): [PMID:21924902] [10.1016/j.bmcl.2011.08.072]

Source

Source(1):

• Scientific Literature