ID: ALA2322908

Max Phase: Preclinical

Molecular Formula: C26H21N5O2

Molecular Weight: 435.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-n2cc3nc(-c4ccccc4)nc(NC(=O)Cc4ccccc4)c3n2)cc1

Standard InChI:  InChI=1S/C26H21N5O2/c1-33-21-14-12-20(13-15-21)31-17-22-24(30-31)26(28-23(32)16-18-8-4-2-5-9-18)29-25(27-22)19-10-6-3-7-11-19/h2-15,17H,16H2,1H3,(H,27,28,29,32)

Standard InChI Key:  YPPVOAWJYBDVEG-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: 435.49

Molecular Weight (Monoisotopic): 435.1695

AlogP: 4.67

#Rotatable Bonds: 6

Polar Surface Area: 81.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.12

CX Basic pKa:

CX LogP: 5.73

CX LogD: 5.73

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.52

References

1. Squarcialupi L, Colotta V, Catarzi D, Varano F, Filacchioni G, Varani K, Corciulo C, Vincenzi F, Borea PA, Ghelardini C, Di Cesare Mannelli L, Ciancetta A, Moro S..  (2013)  2-Arylpyrazolo[4,3-d]pyrimidin-7-amino derivatives as new potent and selective human A3 adenosine receptor antagonists. Molecular modeling studies and pharmacological evaluation.,  56  (6): [PMID:23427825] [10.1021/jm400068e]

Source

Source(1):

• Scientific Literature