ID: ALA4586090

Max Phase: Preclinical

Molecular Formula: C25H28N6O4S

Molecular Weight: 508.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5)C(C)C4)cc3)[nH]c2c1=O

Standard InChI:  InChI=1S/C25H28N6O4S/c1-3-13-31-24(32)21-23(28-25(31)33)27-22(26-21)18-9-11-20(12-10-18)36(34,35)29-14-15-30(17(2)16-29)19-7-5-4-6-8-19/h4-12,17H,3,13-16H2,1-2H3,(H,26,27)(H,28,33)

Standard InChI Key:  XKSNOWLSDJNHMP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 508.60

Molecular Weight (Monoisotopic): 508.1893

AlogP: 2.39

#Rotatable Bonds: 6

Polar Surface Area: 124.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.15

CX Basic pKa: 2.42

CX LogP: 4.13

CX LogD: 3.77

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -1.49

References

1. Jiang J, Seel CJ, Temirak A, Namasivayam V, Arridu A, Schabikowski J, Baqi Y, Hinz S, Hockemeyer J, Müller CE..  (2019)  A_2B Adenosine Receptor Antagonists with Picomolar Potency.,  62  (8): [PMID:30835463] [10.1021/acs.jmedchem.9b00071]

Source

Source(1):

• Scientific Literature