N-(2-Dimethylamino-ethyl)-4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonamide

ID: ALA11002

Chembl Id: CHEMBL11002

Cas Number: 89073-58-5

PubChem CID: 15587312

Max Phase: Preclinical

Molecular Formula: C21H30N6O4S

Molecular Weight: 462.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CCC)c1=O

Standard InChI:  InChI=1S/C21H30N6O4S/c1-5-12-26-19-17(20(28)27(13-6-2)21(26)29)23-18(24-19)15-7-9-16(10-8-15)32(30,31)22-11-14-25(3)4/h7-10,22H,5-6,11-14H2,1-4H3,(H,23,24)

Standard InChI Key:  RFOUTECLIYSGOW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA11002

   N-[2-(dimethylamino)ethyl]-4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)benzenesulfonamide

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: 462.58

Molecular Weight (Monoisotopic): 462.2049

AlogP: 1.21

#Rotatable Bonds: 10

Polar Surface Area: 122.09

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.83

CX Basic pKa: 7.23

CX LogP: 1.25

CX LogD: 1.27

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -1.42

References

1. Hamilton HW, Ortwine DF, Worth DF, Badger EW, Bristol JA, Bruns RF, Haleen SJ, Steffen RP..  (1985)  Synthesis of xanthines as adenosine antagonists, a practical quantitative structure-activity relationship application.,  28  (8): [PMID:2991519] [10.1021/jm00146a016]

2. Faudone G, Arifi S, Merk D..  (2021)  The Medicinal Chemistry of Caffeine.,  64  (11.0): [PMID:34019396] [10.1021/acs.jmedchem.1c00261]

Source

Source(1):

• Scientific Literature