ID: ALA2071045

Max Phase: Preclinical

Molecular Formula: C27H30N10O3

Molecular Weight: 542.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCCCc4ccccc4)CC3)n3nc(-c4ccco4)nc23)n1

Standard InChI:  InChI=1S/C27H30N10O3/c1-35-17-20-22(33-35)31-25(37-24(20)30-23(34-37)21-10-6-16-40-21)32-26(38)29-19-11-14-36(15-12-19)27(39)28-13-5-9-18-7-3-2-4-8-18/h2-4,6-8,10,16-17,19H,5,9,11-15H2,1H3,(H,28,39)(H2,29,31,32,33,38)

Standard InChI Key:  OGOXUHKBRMQKAY-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: 542.60

Molecular Weight (Monoisotopic): 542.2502

AlogP: 3.20

#Rotatable Bonds: 7

Polar Surface Area: 147.51

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.97

CX Basic pKa: 0.01

CX LogP: 3.35

CX LogD: 3.25

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.27

Np Likeness Score: -1.80

References

1. Baraldi PG, Saponaro G, Romagnoli R, Aghazadeh Tabrizi M, Baraldi S, Moorman AR, Cosconati S, Di Maro S, Marinelli L, Gessi S, Merighi S, Varani K, Borea PA, Preti D..  (2012)  Water-soluble pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidines as human A₃ adenosine receptor antagonists.,  55  (11): [PMID:22568637] [10.1021/jm300323t]

Source

Source(1):

• Scientific Literature