ID: ALA3735985

Max Phase: Preclinical

Molecular Formula: C21H22N4O2

Molecular Weight: 362.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2cc(-c3cccc(C(=O)N4CCCCC4)c3)nc(N)n2)o1

Standard InChI:  InChI=1S/C21H22N4O2/c1-14-8-9-19(27-14)18-13-17(23-21(22)24-18)15-6-5-7-16(12-15)20(26)25-10-3-2-4-11-25/h5-9,12-13H,2-4,10-11H2,1H3,(H2,22,23,24)

Standard InChI Key:  PBMSGYLASRAPFN-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: 362.43

Molecular Weight (Monoisotopic): 362.1743

AlogP: 3.92

#Rotatable Bonds: 3

Polar Surface Area: 85.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.90

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -1.39

References

1. Robinson SJ, Petzer JP, Terre'Blanche G, Petzer A, van der Walt MM, Bergh JJ, Lourens AC..  (2015)  2-Aminopyrimidines as dual adenosine A1/A2A antagonists.,  104  [PMID:26462195] [10.1016/j.ejmech.2015.09.035]

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]

3. Zhong Z, He X, Ge J, Zhu J, Yao C, Cai H, Ye XY, Xie T, Bai R..  (2022)  Discovery of small-molecule compounds and natural products against Parkinson's disease: Pathological mechanism and structural modification.,  237  [PMID:35462165] [10.1016/j.ejmech.2022.114378]

Source

Source(1):

• Scientific Literature