ID: ALA211521

Max Phase: Preclinical

Molecular Formula: C22H23N5O4S

Molecular Weight: 453.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nc2c1=O

Standard InChI:  InChI=1S/C22H23N5O4S/c1-2-14-27-21(28)18-20(26-22(27)29)25-19(24-18)16-8-10-17(11-9-16)32(30,31)23-13-12-15-6-4-3-5-7-15/h3-11,23H,2,12-14H2,1H3,(H,24,25)(H,26,29)

Standard InChI Key:  UZYVMMMONZXOCT-UHFFFAOYSA-N

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

Properties

Molecular Weight: 453.52

Molecular Weight (Monoisotopic): 453.1471

AlogP: 2.01

#Rotatable Bonds: 8

Polar Surface Area: 129.71

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.69

CX Basic pKa: 0.72

CX LogP: 3.72

CX LogD: 3.57

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -1.16

References

1. Yan L, Bertarelli DC, Hayallah AM, Meyer H, Klotz KN, Müller CE..  (2006)  A new synthesis of sulfonamides by aminolysis of p-nitrophenylsulfonates yielding potent and selective adenosine A2B receptor antagonists.,  49  (14): [PMID:16821798] [10.1021/jm060277v]

Source

Source(1):

• Scientific Literature