ID: ALA3980673

Max Phase: Preclinical

Molecular Formula: C18H22N4O4

Molecular Weight: 358.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c(=O)c2c(nc(COc3ccc(OC)cc3)n2C)n(CC)c1=O

Standard InChI:  InChI=1S/C18H22N4O4/c1-5-21-16-15(17(23)22(6-2)18(21)24)20(3)14(19-16)11-26-13-9-7-12(25-4)8-10-13/h7-10H,5-6,11H2,1-4H3

Standard InChI Key:  NCBQIYWBAQBESW-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: 358.40

Molecular Weight (Monoisotopic): 358.1641

AlogP: 1.52

#Rotatable Bonds: 6

Polar Surface Area: 80.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.65

CX LogD: 1.65

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -1.24

References

1. Harmse R, van der Walt MM, Petzer JP, Terre'Blanche G..  (2016)  Discovery of 1,3-diethyl-7-methyl-8-(phenoxymethyl)-xanthine derivatives as novel adenosine A1 and A2A receptor antagonists.,  26  (24): [PMID:27836398] [10.1016/j.bmcl.2016.10.086]

2. Saini A, Patel R, Gaba S, Singh G, Gupta GD, Monga V..  (2022)  Adenosine receptor antagonists: Recent advances and therapeutic perspective.,  227  [PMID:34695776] [10.1016/j.ejmech.2021.113907]

Source

Source(1):

• Scientific Literature